| 1 | How to verify the precision of density-functional-theory implementations via reproducible and universal workflows | 36.3 | 74 | Citations (PDF) |
| 2 | Nonzero spontaneous electric polarization in metals: novel predictive methods and applications | 3.4 | 4 | Citations (PDF) |
| 3 | Engineering surface dipoles on mixed conducting oxides with ultra-thin oxide decoration layers | 13.7 | 32 | Citations (PDF) |
| 4 | CoTeO4 – a wide-bandgap material adopting the dirutile structure type | 4.6 | 7 | Citations (PDF) |
| 5 | Electronic and ionic effects of sulphur and other acidic adsorbates on the surface of an SOFC cathode material | 9.3 | 19 | Citations (PDF) |
| 6 | Large Topological Hall Effect and Spiral Magnetic Order in the Weyl Semimetal SmAlSi | 11.8 | 42 | Citations (PDF) |
| 7 | DFT + U Simulation of the X-ray Absorption Near-Edge Structure of Bulk UO2 and PuO2 | 3.1 | 7 | Citations (PDF) |
| 8 | Origin of the success of mGGAs for bandgaps | 2.8 | 5 | Citations (PDF) |
| 9 | WloopPHI: A tool for ab initio characterization of Weyl semimetals | 7.5 | 8 | Citations (PDF) |
| 10 | Length-Gauge Optical Matrix Elements in WIEN2k | 1.6 | 4 | Citations (PDF) |
| 11 | CO Adsorption and Disproportionation on Smooth and Defect-Rich Ir(111) | 3.1 | 10 | Citations (PDF) |
| 12 | Implementation of self-consistent MGGA functionals in augmented plane wave based methods | 3.4 | 16 | Citations (PDF) |
| 13 | What is the optimal mGGA exchange functional for solids? | 2.8 | 17 | Citations (PDF) |
| 14 | Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations | 3.1 | 5 | Citations (PDF) |
| 15 | Perturbation approach to ab initio effective mass calculations | 7.5 | 40 | Citations (PDF) |
| 16 | Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolution | 9.3 | 35 | Citations (PDF) |
| 17 | Giant spontaneous Hall effect in a nonmagnetic Weyl–Kondo semimetal | 7.5 | 120 | Citations (PDF) |
| 18 | Light emission from direct band gap germanium containing split-interstitial defects | 3.4 | 17 | Citations (PDF) |
| 19 | First-principles self-consistent phonon approach to the study of the vibrational properties and structural phase transition of
BaTiO3 | 3.4 | 24 | Citations (PDF) |
| 20 | Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals | 3.1 | 31 | Citations (PDF) |
| 21 | Pristine quantum criticality in a Kondo semimetal | 10.9 | 17 | Citations (PDF) |
| 22 | Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals | 2.8 | 46 | Citations (PDF) |
| 23 | 125Te NMR for structural investigations in phase change materials: Optimization of experimental conditions coupled to NMR shift prediction | 1.9 | 1 | Citations (PDF) |
| 24 | Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems | 3.4 | 1 | Citations (PDF) |
| 25 | Density Functional Theory Study of Metal and Metal-Oxide Nucleation and Growth on the Anatase TiO2(101) Surface | 1.6 | 6 | Citations (PDF) |
| 26 | Stress tensor in the linearized augmented plane wave method | 3.4 | 3 | Citations (PDF) |
| 27 | Spin-resolved charge density and wavefunction refinements: the Mollynx/MoPro software | 0.1 | 0 | Citations (PDF) |
| 28 | Measurement of electric quadrupole moment in neutron rich $$^{131,132}$$I | 2.5 | 1 | Citations (PDF) |
| 29 | Shortcomings of meta-GGA functionals when describing magnetism | 3.4 | 47 | Citations (PDF) |
| 30 | Coverage-Induced Orientation Change: CO on Ir(111) Monitored by Polarization-Dependent Sum Frequency Generation Spectroscopy and Density Functional Theory | 3.1 | 18 | Citations (PDF) |
| 31 | Modifying the Surface Structure of Perovskite-Based Catalysts by Nanoparticle Exsolution | 3.7 | 47 | Citations (PDF) |
| 32 | Local geometry around B atoms in B/Si(1 1 1) from polarized x-ray absorption spectroscopy | 2.3 | 1 | Citations (PDF) |
| 33 | WIEN2k: An APW+lo program for calculating the properties of solids | 2.8 | 2,398 | Citations (PDF) |
| 34 | Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF3 | 2.1 | 7 | Citations (PDF) |
| 35 | Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles | 1.0 | 21 | Citations (PDF) |
| 36 | On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy | 2.8 | 11 | Citations (PDF) |
| 37 | Comparative study of the PBE and SCAN functionals: The particular case of alkali metals | 2.8 | 29 | Citations (PDF) |
| 38 | Limitations of the DFT–1/2 method for covalent semiconductors and transition-metal oxides | 3.4 | 42 | Citations (PDF) |
| 39 | DFT calculations of energy dependent XPS valence band spectra | 1.4 | 29 | Citations (PDF) |
| 40 | Partially Dissociated Water Dimers at the Water–Hematite Interface | 17.0 | 41 | Citations (PDF) |
| 41 | Nonlocal van der Waals functionals for solids: Choosing an appropriate one | 2.7 | 94 | Citations (PDF) |
| 42 | Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide | 2.5 | 12 | Citations (PDF) |
| 43 | Calcium Doping Facilitates Water Dissociation in Magnesium Oxide | 5.8 | 12 | Citations (PDF) |
| 44 | Atomic-Scale Structure of the Hematite α-Fe2O3(11̅02) “R-Cut” Surface | 3.1 | 120 | Citations (PDF) |
| 45 | Ordered Mesoporous TiO2 Gyroids: Effects of Pore Architecture and Nb‐Doping on Photocatalytic Hydrogen Evolution under UV and Visible Irradiation | 22.5 | 64 | Citations (PDF) |
| 46 | Effects of electron-phonon coupling on absorption spectrum:
K
edge of hexagonal boron nitride | 3.4 | 53 | Citations (PDF) |
| 47 | Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids | 2.8 | 22 | Citations (PDF) |
| 48 | Interplay of magnetism and transport in HoBi | 3.4 | 19 | Citations (PDF) |
| 49 | Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement | 2.7 | 60 | Citations (PDF) |
| 50 | DFT study of the electronic properties and the cubic to tetragonal phase transition in
RbCaF3 | 2.7 | 19 | Citations (PDF) |
| 51 | Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density | 2.7 | 0 | Citations (PDF) |
| 52 | Local environment effects in the magnetic properties and electronic structure of disordered FePt | 3.4 | 6 | Citations (PDF) |
| 53 | Finite-strain Landau theory applied to the high-pressure phase transition of lead titanate | 3.4 | 11 | Citations (PDF) |
| 54 | Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | 2.5 | 173 | Citations (PDF) |
| 55 | Computational Study of Al and Sc NMR Shielding in Metallic ScTT′Al Heusler Phases | 3.1 | 6 | Citations (PDF) |
| 56 | Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material | 6.7 | 46 | Citations (PDF) |
| 57 | NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations | 2.8 | 25 | Citations (PDF) |
| 58 | Computational Study of Ga NMR Shielding in Metallic Gallides | 3.1 | 17 | Citations (PDF) |
| 59 | On the importance of local orbitals using second energy derivatives for d and f electrons | 7.5 | 30 | Citations (PDF) |
| 60 | Simple way to apply nonlocal van der Waals functionals within all-electron methods | 3.4 | 16 | Citations (PDF) |
| 61 | Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds | 3.1 | 2 | Citations (PDF) |
| 62 | Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water | 3.4 | 24 | Citations (PDF) |
| 63 | Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids | 2.8 | 250 | Citations (PDF) |
| 64 | Co on Fe3O4(001): Towards precise control of surface properties | 2.8 | 31 | Citations (PDF) |
| 65 | Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate | 8.7 | 36 | Citations (PDF) |
| 66 | Band Gap Extraction from Individual Two-Dimensional Perovskite Nanosheets Using Valence Electron Energy Loss Spectroscopy | 3.1 | 39 | Citations (PDF) |
| 67 | Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr 4 O 2 (carboxylate) 12 clusters | 2.5 | 35 | Citations (PDF) |
| 68 | Dual role of CO in the stability of subnano Pt clusters at the Fe
3
O
4
(001) surface | 7.5 | 134 | Citations (PDF) |
| 69 | Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes | 3.1 | 37 | Citations (PDF) |
| 70 | GWwith linearized augmented plane waves extended by high-energy local orbitals | 3.4 | 79 | Citations (PDF) |
| 71 | Magnetocrystalline anisotropy of FePt: A detailed view | 3.4 | 52 | Citations (PDF) |
| 72 | Approximations to the exact exchange potential: KLI versus semilocal | 3.4 | 15 | Citations (PDF) |
| 73 | Reproducibility in density functional theory calculations of solids | 36.3 | 1,502 | Citations (PDF) |
| 74 | woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement | 7.5 | 19 | Citations (PDF) |
| 75 | Ab initioperspective on the Mollwo-Ivey relation forFcenters in alkali halides | 3.4 | 19 | Citations (PDF) |
| 76 | Fermi Surface of Three-DimensionalLa1−xSrxMnO3Explored by Soft-X-Ray ARPES: Rhombohedral Lattice Distortion and its Effect on Magnetoresistance | 8.2 | 42 | Citations (PDF) |
| 77 | Comparison between exact and semilocal exchange potentials: An all-electron study for solids | 3.4 | 43 | Citations (PDF) |
| 78 | Adsorption and incorporation of transition metals at the magnetiteFe3O4(001) surface | 3.4 | 95 | Citations (PDF) |
| 79 | Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation | 3.4 | 9 | Citations (PDF) |
| 80 | NMR Shielding in Metals Using the Augmented Plane Wave Method | 3.1 | 35 | Citations (PDF) |
| 81 | Understanding of 33S NMR Shielding in Inorganic Sulfides and Sulfates | 3.1 | 22 | Citations (PDF) |
| 82 | Electrocoloration of donor-doped lead zirconate titanate under DC field stress | 3.1 | 11 | Citations (PDF) |
| 83 | How Close Are the Slater and Becke–Roussel Potentials in Solids? | 5.1 | 17 | Citations (PDF) |
| 84 | LEMS: application of the method to study the static quadrupole moment of the isomer in 179W | 0.3 | 0 | Citations (PDF) |
| 85 | Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods | 3.4 | 15 | Citations (PDF) |
| 86 | Dependence of Magnetic Anisotropy Energy on c/a Ratio of X2Fe14B (X = Y, Pr, Dy) | 1.4 | 10 | Citations (PDF) |
| 87 | Calculating NMR chemical shifts using the augmented plane-wave method | 3.4 | 45 | Citations (PDF) |
| 88 | DFT Study of the Role of Al3+ in the Fast Ion-Conductor Li7–3xAl3+xLa3Zr2O12 Garnet | 6.7 | 129 | Citations (PDF) |
| 89 | Predicted topological phase transition in the SmS Kondo insulator under pressure | 3.4 | 29 | Citations (PDF) |
| 90 | Quantized electronic fine structure with large anisotropy in ferromagnetic Fe films | 3.4 | 2 | Citations (PDF) |
| 91 | Fully Consistent Finite-Strain Landau Theory for High-Pressure Phase Transitions | 11.8 | 10 | Citations (PDF) |
| 92 | Fcenter in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches | 3.4 | 53 | Citations (PDF) |
| 93 | Cluster Nucleation and Growth from a Highly Supersaturated Adatom Phase: Silver on Magnetite | 15.3 | 57 | Citations (PDF) |
| 94 | Assessment of DFT functionals with NMR chemical shifts | 3.4 | 84 | Citations (PDF) |
| 95 | Structural, Spectroscopic, and Computational Studies on Tl4Si5O12: A Microporous Thallium Silicate | 4.6 | 7 | Citations (PDF) |
| 96 | Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide | 13.7 | 83 | Citations (PDF) |
| 97 | Oxide Heterostructures for Efficient Solar Cells | 8.2 | 127 | Citations (PDF) |
| 98 | Strain-induced topological insulator phase transition in HgSe | 3.4 | 38 | Citations (PDF) |
| 99 | Fet2gband dispersion and spin polarization in thin films of Fe3O4(0 0 1)/MgO(0 0 1): Half-metallicity of magnetite revisited | 3.4 | 43 | Citations (PDF) |
| 100 | Electronic structure of KCa2Nb3O10as envisaged by density functional theory and valence electron energy loss spectroscopy | 3.4 | 22 | Citations (PDF) |
| 101 | Carbon monoxide-induced adatom sintering in a Pd–Fe3O4 model catalyst | 33.4 | 321 | Citations (PDF) |
| 102 | Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo–Fe as a test case | 1.5 | 7 | Citations (PDF) |
| 103 | Conducting states caused by a surface electric dipole in CrN(001) very thin films | 3.4 | 16 | Citations (PDF) |
| 104 | Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter | 2.3 | 89 | Citations (PDF) |
| 105 | Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures | 3.4 | 70 | Citations (PDF) |
| 106 | Electronic structure of CrN: A comparison between different exchange correlation potentials | 3.4 | 50 | Citations (PDF) |
| 107 | Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential | 3.4 | 30 | Citations (PDF) |
| 108 | Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt | 3.4 | 25 | Citations (PDF) |
| 109 | Improving the modified Becke-Johnson exchange potential | 3.4 | 837 | Citations (PDF) |
| 110 | Ferromagnetic insulating state in tensile-strained LaCoO3thin films from LDA+Ucalculations | 3.4 | 71 | Citations (PDF) |
| 111 | Accounting for spin fluctuations beyond local spin density approximation in the density functional theory | 3.4 | 50 | Citations (PDF) |
| 112 | Adsorption of small gold clusters on theh-BN/Rh(111) nanomesh | 3.4 | 25 | Citations (PDF) |
| 113 | Three-Dimensional Electron Realm inVSe2by Soft-X-Ray Photoelectron Spectroscopy: Origin of Charge-Density Waves | 8.2 | 175 | Citations (PDF) |
| 114 | Origin of NMR shielding in fluorides | 3.4 | 33 | Citations (PDF) |
| 115 | Calculations of NMR chemical shifts with APW-based methods | 3.4 | 48 | Citations (PDF) |
| 116 | Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model | 2.1 | 16 | Citations (PDF) |
| 117 | CeO2/Pt(111) interface studied using first-principles density functional theory calculations | 3.4 | 32 | Citations (PDF) |
| 118 | Configurational thermodynamics of the Fe-Crσphase | 3.4 | 16 | Citations (PDF) |
| 119 | Ab initio-based mean-field theory of the site occupation in the Fe-Crσ-phase | 3.4 | 16 | Citations (PDF) |
| 120 | Comment on “High-TcFerroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide” | 8.2 | 9 | Citations (PDF) |
| 121 | Merits and limits of the modified Becke-Johnson exchange potential | 3.4 | 1,000 | Citations (PDF) |
| 122 | Construction of an optimal GGA functional for molecules and solids | 3.4 | 112 | Citations (PDF) |
| 123 | Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set | 3.4 | 192 | Citations (PDF) |
| 124 | Adsorption of gold atoms on theh-BN/Rh(111) nanomesh | 3.4 | 26 | Citations (PDF) |
| 125 | Spin-State Crossover and Hyperfine Interactions of Ferric Iron inMgSiO3Perovskite | 8.2 | 159 | Citations (PDF) |
| 126 | Quantum oscillations of the superconductor LaRu2P2: Comparable mass enhancementλ≈1in Ru and Fe phosphides | 3.4 | 14 | Citations (PDF) |
| 127 | Iterative diagonalization in augmented plane wave based methods in electronic structure calculations | 3.6 | 33 | Citations (PDF) |
| 128 | Bulk vs. surface effects in ARPES experiment from La2/3Sr1/3MnO3 thin films | 1.4 | 10 | Citations (PDF) |
| 129 | Calculations of Mössbauer parameters in solids by DFT bandstructure calculations | 0.3 | 25 | Citations (PDF) |
| 130 | Ab initiostudy of stabilization of the misfit layer compound(PbS)1.14TaS2 | 3.4 | 21 | Citations (PDF) |
| 131 | Understanding theL2,3x-ray absorption spectra of early3dtransition elements | 3.4 | 139 | Citations (PDF) |
| 132 | Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskitesLa2−xSrxCoIrO6(0≤x≤2) | 3.4 | 86 | Citations (PDF) |
| 133 | Epitaxial growth of hexagonal boron nitride on Ag(111) | 3.4 | 82 | Citations (PDF) |
| 134 | Systematic investigation of a family of gradient-dependent functionals for solids | 3.4 | 37 | Citations (PDF) |
| 135 | Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors | 3.4 | 321 | Citations (PDF) |
| 136 | Spin states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite under pressure | 4.8 | 109 | Citations (PDF) |
| 137 | Ab initiostudy ofh−BNnanomeshes on Ru(001), Rh(111), and Pt(111) | 3.4 | 67 | Citations (PDF) |
| 138 | Short-range magnetic order and temperature-dependent properties of cupric oxide | 2.3 | 36 | Citations (PDF) |
| 139 | Cobalt spin states and hyperfine interactions inLaCoO3investigated byLDA+Ucalculations | 3.4 | 48 | Citations (PDF) |
| 140 | Electronic structure of solids with WIEN2k | 2.2 | 188 | Citations (PDF) |
| 141 | Strong excitonic effects inCuAlO2delafossite transparent conductive oxides | 3.4 | 86 | Citations (PDF) |
| 142 | Insight into the performance of GGA functionals for solid-state calculations | 3.4 | 132 | Citations (PDF) |
| 143 | The small unit cell reconstructions of SrTiO3(111) | 1.7 | 34 | Citations (PDF) |
| 144 | Density functional theory simulations of B K and N K NEXAFS spectra of h-BN/transition metal(111) interfaces | 2.3 | 22 | Citations (PDF) |
| 145 | Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential | 8.2 | 5,667 | Citations (PDF) |
| 146 | Calculation of the lattice constant of solids with semilocal functionals | 3.4 | 806 | Citations (PDF) |
| 147 | Density functional calculations on the charge-ordered and valence-mixed modification ofYBaFe2O5 | 3.4 | 35 | Citations (PDF) |
| 148 | Force calculation for orbital-dependent potentials with FP-(L)APW+lo basis sets | 7.5 | 27 | Citations (PDF) |
| 149 | Bonding of hexagonal BN to transition metal surfaces: Anab initiodensity-functional theory study | 3.4 | 164 | Citations (PDF) |
| 150 | Structure and stability ofCd2Nb2O7andCd2Ta2O7explored byab initiocalculations | 3.4 | 49 | Citations (PDF) |
| 151 | Unraveling the structure of the h-BN/Rh(111) nanomesh withab initiocalculations | 2.3 | 42 | Citations (PDF) |
| 152 | Nuclear quadrupole interaction atS44cin the anatase and rutile modifications ofTiO2: Time-differential perturbed-angular-correlation measurements andab initiocalculations | 3.4 | 28 | Citations (PDF) |
| 153 | PBE+Ucalculations of the Jahn-Teller effect inPrO2 | 3.4 | 40 | Citations (PDF) |
| 154 | Multiple instabilities inBi4Ti3O12: A ferroelectric beyond the soft-mode paradigm | 3.4 | 61 | Citations (PDF) |
| 155 | Effects of three-dimensional band structure in angle- and spin-resolved photoemission from half-metallicLa2∕3Sr1∕3MnO3 | 3.4 | 32 | Citations (PDF) |
| 156 | Hidden surface states on pristine and H-passivated Ni(111): Angle-resolved photoemission and density-functional calculations | 3.4 | 19 | Citations (PDF) |
| 157 | Influence of reconstruction on the surface state of Au(110) | 3.4 | 43 | Citations (PDF) |
| 158 | Origin of the light green color and electronic ground state ofLaCrO3 | 3.4 | 71 | Citations (PDF) |
| 159 | Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study | 3.4 | 14 | Citations (PDF) |
| 160 | Composite Behavior and Multidegeneracy in High-Pressure Phases of Cs and Rb | 8.2 | 7 | Citations (PDF) |
| 161 | Deep multilayer relaxations on the Al(001) surface:Ab initioall-electron calculations | 3.4 | 14 | Citations (PDF) |
| 162 | Spin-polarized standing waves at an electronically matched interface detected by Fermi-surface photoemission | 3.4 | 6 | Citations (PDF) |
| 163 | Band gap calculations with Becke–Johnson exchange potential | 2.3 | 286 | Citations (PDF) |
| 164 | Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of 27Al Electric Field Gradients | 2.5 | 33 | Citations (PDF) |
| 165 | Mixed PbFBr1−xIxcrystals: structural and spectroscopic investigations | 2.3 | 5 | Citations (PDF) |
| 166 | Electronic Structure and Optical Properties of AFeO2(A = Ag, Cu) within GGA Calculations | 6.7 | 104 | Citations (PDF) |
| 167 | Ising-type behavior in the antiferromagnetic phase ofBaCoO3from first principles | 3.4 | 10 | Citations (PDF) |
| 168 | Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional | 3.4 | 353 | Citations (PDF) |
| 169 | Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface | 8.2 | 148 | Citations (PDF) |
| 170 | Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer | 14.4 | 218 | Citations (PDF) |
| 171 | Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer | 1.4 | 23 | Citations (PDF) |
| 172 | The electronic structure and crystal field of RPt3Si (R=Pr, Nd, Sm) compounds | 2.7 | 5 | Citations (PDF) |
| 173 | Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides | 3.4 | 351 | Citations (PDF) |
| 174 | 27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of β-Ba3AlF9 | 2.7 | 20 | Citations (PDF) |
| 175 | Possible non-collinear magnetic configurations in BaCoO3 | 2.7 | 2 | Citations (PDF) |
| 176 | Electronic quasiparticles and evolution of Fermi level spin states in thin magnetic layers | 1.7 | 3 | Citations (PDF) |
| 177 | Structure and properties of CoMnSb in the context of half-metallic ferromagnetism | 3.4 | 59 | Citations (PDF) |
| 178 | Chemical bonding based on charge density calculations for solids | 0.2 | 0 | Citations (PDF) |
| 179 | Structural investigations of β-CaAlF5 by coupling powder XRD, NMR, EPR and spectroscopic parameter calculations | 3.2 | 28 | Citations (PDF) |
| 180 | Bandstructure study of magnetic and orbital order in | 2.7 | 2 | Citations (PDF) |
| 181 | Experimental and theoretical bond critical point properties for model electron density distributions for earth materials | 1.5 | 14 | Citations (PDF) |
| 182 | Electron density distribution and bond critical point properties for forsterite, Mg2 SiO4, determined with synchrotron single crystal X-ray diffraction data | 1.5 | 72 | Citations (PDF) |
| 183 | Ab initio electronic structure of rare earth orthoferrites | 2.7 | 20 | Citations (PDF) |
| 184 | Mössbauer study of LaNiSn and NdNiSn compounds and their deuterides | 1.4 | 2 | Citations (PDF) |
| 185 | Crystal structure prediction with WIEN2k | 0.2 | 0 | Citations (PDF) |
| 186 | Comment on “Taming multiple valency with density functionals: A case study of defective ceria” | 3.4 | 92 | Citations (PDF) |
| 187 | Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability | 3.4 | 27 | Citations (PDF) |
| 188 | Momentum selectivity and anisotropy effects in the nitrogenK-edge resonant inelastic x-ray scattering from GaN | 3.4 | 25 | Citations (PDF) |
| 189 | The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH hydrides | 2.8 | 5 | Citations (PDF) |
| 190 | Magnetic and half-metallic properties of the full-Heusler alloys Co2TiX(X=Al,Ga;Si,Ge,Sn;Sb) | 2.0 | 86 | Citations (PDF) |
| 191 | Magnetic properties of NdNi2B2C from first principles calculations | 6.0 | 29 | Citations (PDF) |
| 192 | Fermi surface and electron correlation effects of ferromagnetic iron | 3.4 | 70 | Citations (PDF) |
| 193 | Nuclear quadrupole interaction of119mHg in mercury(I) and mercury(II) halides | 0.8 | 13 | Citations (PDF) |
| 194 | Geometric Frustration, Electronic Instabilities, and Charge Singlets inY2Nb2O7 | 8.2 | 22 | Citations (PDF) |
| 195 | Metallic “Ferroelectricity” in the PyrochloreCd2Re2O7 | 8.2 | 106 | Citations (PDF) |
| 196 | Magnetic structure and electric-field gradients of uranium dioxide: Anab initiostudy | 3.4 | 167 | Citations (PDF) |
| 197 | Competing structural instabilities in the ferroelectric Aurivillius compoundSrBi2Ta2O9 | 3.4 | 111 | Citations (PDF) |
| 198 | Band symmetries of GaSe(0001) studied by spin-resolved electron spectroscopy using circularly polarized radiation | 3.4 | 7 | Citations (PDF) |
| 199 | Competing Instabilities in Ferroelectric Aurivillius Compounds | 0.6 | 3 | Citations (PDF) |
| 200 | Band structure effects in nitrogen K-edge resonant inelastic X-ray scattering from GaN | 1.5 | 12 | Citations (PDF) |
| 201 | The atomistic origin of the inverse piezoelectric effect in α-quartz | 4.7 | 8 | Citations (PDF) |
| 202 | Evidence for magnetic clusters inBaCoO3 | 3.4 | 25 | Citations (PDF) |
| 203 | Magnetic structure and orbital ordering inBaCoO3from first-principles calculations | 3.4 | 34 | Citations (PDF) |
| 204 | Electronic Quasiparticle Renormalization on the Spin Wave Energy Scale | 8.2 | 81 | Citations (PDF) |
| 205 | Structure−Property Relationships in the Nonlinear Optical Crystal KTiOPO4Investigated Using NMR and ab Initio DFT Calculations | 2.7 | 23 | Citations (PDF) |
| 206 | Charge-density analysis of YBa2Cu3O6.98. Comparison of theoretical and experimental results | 0.2 | 28 | Citations (PDF) |
| 207 | Density functional theory investigation of the geometric and spintronic structure ofh-BN/Ni(111) in view of photoemission and STM experiments | 3.4 | 189 | Citations (PDF) |
| 208 | Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ | 3.4 | 111 | Citations (PDF) |
| 209 | Solid state calculations using WIEN2k | 3.2 | 1,264 | Citations (PDF) |
| 210 | Charge distribution and chemical bonding inCu2O | 3.4 | 102 | Citations (PDF) |
| 211 | Theoretical explanation of the octahedral distortion in FeF2 and MgF2 | 2.5 | 11 | Citations (PDF) |
| 212 | Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium | 3.4 | 264 | Citations (PDF) |
| 213 | Origin of photoemission final-state effects inBi2Sr2CaCu2O8by very-low-energy electron diffraction | 3.4 | 12 | Citations (PDF) |
| 214 | Comment on “Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure” | 8.2 | 22 | Citations (PDF) |
| 215 | Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites | 3.4 | 8 | Citations (PDF) |
| 216 | On the existence of non-nuclear maxima in simple metals | 2.8 | 42 | Citations (PDF) |
| 217 | Itinerant metamagnetism and possible spin transition in LaCoO[sub 3] by temperature/hole doping | 2.0 | 115 | Citations (PDF) |
| 218 | First-principles study of the ferroelastic phase transition inCaCl2 | 3.4 | 17 | Citations (PDF) |
| 219 | Electronic structure of the pyrochlore metalsCd2Os2O7andCd2Re2O7 | 3.4 | 84 | Citations (PDF) |
| 220 | Band- andk-dependent self-energy effects in the unoccupied and occupied quasiparticle band structure of Cu | 3.4 | 22 | Citations (PDF) |
| 221 | Spectroscopic Signatures of Spin-Charge Separation in the Quasi-One-Dimensional Organic Conductor TTF-TCNQ | 8.2 | 166 | Citations (PDF) |
| 222 | Defective structure of the ThFe0.2Sn2 and PrFe0.4Sn2 compounds | 4.7 | 6 | Citations (PDF) |
| 223 | Electronic precursor states of the charge density wave in NbSe3 | 2.7 | 0 | Citations (PDF) |
| 224 | Electric field gradients at Ta in Zr and Hf inter-metallic compounds | 2.3 | 28 | Citations (PDF) |
| 225 | Electronic structure calculations of solids using the WIEN2k package for material sciences | 7.5 | 1,929 | Citations (PDF) |
| 226 | Title is missing! | 0.4 | 18 | Citations (PDF) |
| 227 | Efficient linearization of the augmented plane-wave method | 3.4 | 1,053 | Citations (PDF) |
| 228 | Electric-field-induced charge-density variations in covalently bonded binary compounds | 3.4 | 26 | Citations (PDF) |
| 229 | Partial core hole screening in the Cu L 3 edge | 1.6 | 57 | Citations (PDF) |
| 230 | Electronic structure of fcc Th: Spin-orbit calculation with6p1/2local orbital extension | 3.4 | 234 | Citations (PDF) |
| 231 | A Mössbauer study of the new phases Th4Fe13Sn5 and ThFe0.22Sn2 | 6.0 | 2 | Citations (PDF) |
| 232 | Electronic structure of the mixed valence system(YM)2BaNiO5 (M=Ca,Sr) | 3.4 | 114 | Citations (PDF) |
| 233 | Electronic Structure Study of CO Adsorption on the Fe(001) Surface | 2.7 | 79 | Citations (PDF) |
| 234 | Electronic structure and electric field gradient calculations of Al 2 SiO 5 polymorphs | 1.5 | 42 | Citations (PDF) |
| 235 | Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ | 1.4 | 10 | Citations (PDF) |
| 236 | Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project | 0.2 | 47 | Citations (PDF) |
| 237 | Electron-density distribution in stishovite, SiO2: a new high-energy synchrotron-radiation study | 0.2 | 70 | Citations (PDF) |
| 238 | Development and performance analysis of real-world applications for distributed and parallel architectures | 1.4 | 3 | Citations (PDF) |
| 239 | Static Quadrupole Moment of the Five-QuasiparticleK=352Isomer inW179Studied with the Level-Mixing Spectroscopy Method | 8.2 | 20 | Citations (PDF) |
| 240 | Spin-orbit splitting of theL-gap surface state on Au(111) and Ag(111) | 3.4 | 257 | Citations (PDF) |
| 241 | Three-dimensional band mapping by angle-dependent very-low-energy electron diffraction and photoemission: Methodology and application to Cu | 3.4 | 42 | Citations (PDF) |
| 242 | Electronic structure of the sodium and potassium electrosodalites(Na/K)8(AlSiO4)6 | 3.4 | 37 | Citations (PDF) |
| 243 | Correlation Induced Paramagnetic Ground State in FeAl | 8.2 | 96 | Citations (PDF) |
| 244 | High-Temperature Symmetry Breaking in the Electronic Band Structure of the Quasi-One-Dimensional SolidNbSe3 | 8.2 | 67 | Citations (PDF) |
| 245 | Investigation of the Negative Thermal Expansion of ZrW 2 O 8 | 1.0 | 4 | Citations (PDF) |
| 246 | Improving the efficiency of FP-LAPW calculations | 7.5 | 401 | Citations (PDF) |
| 247 | The 3D unoccupied band structure of graphite by very-low-energy electron diffraction | 6.6 | 5 | Citations (PDF) |
| 248 | The orientation-dependent simulation of ELNES | 2.1 | 73 | Citations (PDF) |
| 249 | Title is missing! 2000, 126, 389-395 | | 74 | Citations (PDF) |
| 250 | Electronic structure and electric field gradient calculations of Al2SiO5polymorphs | 0.2 | 1 | Citations (PDF) |
| 251 | Rare earth borocarbides: Electronic structure calculations and electric field gradients | 3.4 | 75 | Citations (PDF) |
| 252 | Three-dimensional unoccupied band structure of graphite: Very-low-energy electron diffraction and band calculations | 3.4 | 69 | Citations (PDF) |
| 253 | Electronic structure and optical properties ofThPd3andUPd3 | 3.4 | 6 | Citations (PDF) |
| 254 | Energy gap of the spin density wave at the Cr(110) surface | 1.7 | 9 | Citations (PDF) |
| 255 | Group V acceptors in CdTe:Ab initiocalculation of lattice relaxation and the electric-field gradient | 3.4 | 49 | Citations (PDF) |
| 256 | Electronic structure and chemical bonding effects upon the bcc toΩphase transition:Ab initiostudy of Y, Zr, Nb, and Mo | 3.4 | 64 | Citations (PDF) |
| 257 | Mo cluster formation in the intercalation compoundLiMoS2 | 3.4 | 94 | Citations (PDF) |
| 258 | Structure and Properties of NaCl and the Suzuki Phase Na6CdCl8 | 2.7 | 23 | Citations (PDF) |
| 259 | DFT calculations on KTiOPO4(KTP) used in nonlinear optics | 0.2 | 0 | Citations (PDF) |
| 260 | LAPW Study of the Existence of Non Nuclear Maxima in the Electron Density | 0.2 | 0 | Citations (PDF) |
| 261 | Study of the static quadrupole moment of theK= 35/2 isomer in | 3.0 | 5 | Citations (PDF) |
| 262 | Spin resolved photoemission spectroscopy from InSe(0001) using circularly polarized radiation | 2.3 | 2 | Citations (PDF) |
| 263 | Charge-Density-Wave Mechanism in2H−NbSe2: Photoemission Results | 8.2 | 122 | Citations (PDF) |
| 264 | Electronic structure and heavy-fermion behavior inLiV2O4 | 3.4 | 47 | Citations (PDF) |
| 265 | Direct Spectroscopic Observation of the Energy Gap Formation in the Spin Density Wave Phase Transition at the Cr(110) Surface | 8.2 | 51 | Citations (PDF) |
| 266 | Theory of orientation-sensitive near-edge fine-structure core-level spectroscopy | 3.4 | 126 | Citations (PDF) |
| 267 | Title is missing! 1999, 120/121, 423-426 | | 2 | Citations (PDF) |
| 268 | Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation | 8.2 | 829 | Citations (PDF) |
| 269 | Structure, Chemical Bonding, and Nuclear Quadrupole Interactions of β-Cd(OH)2: Experiment and First Principles Calculations | 4.6 | 29 | Citations (PDF) |
| 270 | Electronic structure of1T−TiS2 | 3.4 | 38 | Citations (PDF) |
| 271 | Optical properties and band structure of2H−WSe2 | 3.4 | 58 | Citations (PDF) |
| 272 | Electronic structure of 3d-transition-metal oxides: on-site Coulomb repulsion versus covalency | 2.3 | 173 | Citations (PDF) |
| 273 | Evidence for Electron Density Features That Accompany the Noble Gases Solidification | 2.5 | 9 | Citations (PDF) |
| 274 | Magnetic order and defect structure ofFexAl1−xalloys aroundx=0.5: An experimental and theoretical study | 3.4 | 106 | Citations (PDF) |
| 275 | Ab initiostudy of the martensitic bcc-hcp transformation in iron | 3.4 | 125 | Citations (PDF) |
| 276 | Electric-field-gradient calculations using the projector augmented wave method | 3.4 | 219 | Citations (PDF) |
| 277 | Absolute Band Mapping by Combined Angle-Dependent Very-Low-Energy Electron Diffraction and Photoemission: Application to Cu | 8.2 | 69 | Citations (PDF) |
| 278 | Pressure-induced phase transitions in solid Si,SiO2,and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals | 3.4 | 79 | Citations (PDF) |
| 279 | Calculation of Electric Field Gradients in Isolated Molecules Using the FPLAPW-Code WIEN95 | 1.0 | 3 | Citations (PDF) |
| 280 | Measurement and Calculation of Electric Field Gradients in Hg-Mercaptides | 1.0 | 10 | Citations (PDF) |
| 281 | Occupied and unoccupied electronic band structure ofWSe2 | 3.4 | 92 | Citations (PDF) |
| 282 | The theoretical charge density of silicon: experimental testing of exchange and correlation potentials | 2.3 | 127 | Citations (PDF) |
| 283 | Electronic Structure Calculations of Hexaborides and Boron Carbide | 3.2 | 22 | Citations (PDF) |
| 284 | Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures | 3.4 | 540 | Citations (PDF) |
| 285 | Electric Field Gradient Calculations of Various Borides | 1.0 | 14 | Citations (PDF) |
| 286 | Corundum by density functional theory and Hartree–Fock calculations | 0.2 | 0 | Citations (PDF) |
| 287 | Calculation of electric hyperfine interaction parameters in solids | 0.8 | 54 | Citations (PDF) |
| 288 | (Fe,Mn) Si: Transitions from a magnetic to a nonmagnetic state and from metallic to semiconducting behaviour | 2.7 | 11 | Citations (PDF) |
| 289 | The fcc - bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V | 2.3 | 76 | Citations (PDF) |
| 290 | Valence-band maximum in the layered semiconductor WSe2: Application of constant-energy contour mapping by photoemission | 3.4 | 33 | Citations (PDF) |
| 291 | The fcc - bcc structural transition: II. A mean field model for finite-temperature effects. | 2.3 | 12 | Citations (PDF) |
| 292 | Electronic topological transition in zinc metal at high external pressure | 2.3 | 22 | Citations (PDF) |
| 293 | Electron spectroscopy on KMnO4 | 1.4 | 4 | Citations (PDF) |
| 294 | Electric field gradients, isomer shifts and hyperfine fields from band structure calculations in NiI2 | 0.8 | 15 | Citations (PDF) |
| 295 | Magnetism in the Huesler alloys: Co2TiSn and Co2TiAl | 2.7 | 51 | Citations (PDF) |
| 296 | Band splittings in AF transition metal compounds using the generalized gradient approximation | 2.7 | 1 | Citations (PDF) |
| 297 | Determination of the Nuclear Quadrupole Moment of57Fe | 8.2 | 257 | Citations (PDF) |
| 298 | Electronically Driven Soft Modes in Zinc Metal | 8.2 | 62 | Citations (PDF) |
| 299 | Theoretical investigation of the pressure-induced metallization and the collapse of the antiferromagnetic state ofNiI2 | 3.4 | 14 | Citations (PDF) |
| 300 | Calculations for Martensitic Phase Transformations by Quantum Mechanics and Thermodynamics | 0.3 | 0 | Citations (PDF) |
| 301 | Electronic structure of PrBa2Cu3O7from LAPW band structure calculations | 2.3 | 9 | Citations (PDF) |
| 302 | The Breathing Mode of BaBiO 3: Electric Field Gradient and Total Energy Calculations | 1.0 | 2 | Citations (PDF) |
| 303 | Hydrogen Bonding in Potassium Fluoride Dihydrate: A Crystallographic, Spectroscopic, and Theoretical Study | 4.6 | 11 | Citations (PDF) |
| 304 | Generalized-gradient-approximation description of band splittings in transition-metal oxides and fluorides | 3.4 | 134 | Citations (PDF) |
| 305 | Applications of Engel and Vosko’s generalized gradient approximation in solids | 3.4 | 387 | Citations (PDF) |
| 306 | Electronic and magnetic structure ofMnF2andNiF2 | 3.4 | 38 | Citations (PDF) |
| 307 | Structural and electronic properties of InSb under pressure | 3.4 | 26 | Citations (PDF) |
| 308 | Local susceptibilities in the paramagnetic regime of Y(Fe,Al)2 | 2.3 | 5 | Citations (PDF) |
| 309 | Crystal and electronic structure of KF.2H2O | 0.2 | 0 | Citations (PDF) |
| 310 | Electric-field gradients inYBa2Cu3O7: Discrepancy between experimental and local-density-approximation charge distributions | 3.4 | 33 | Citations (PDF) |
| 311 | Low-pressure crystalline phases of lithium | 3.4 | 22 | Citations (PDF) |
| 312 | Electric-field-gradient calculations for systems with large extended-core-state contributions | 3.4 | 109 | Citations (PDF) |
| 313 | Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution | 1.0 | 34 | Citations (PDF) |
| 314 | Isomer shifts and electric field gradients in Y(Fe1−xAlx)2 | 2.7 | 6 | Citations (PDF) |
| 315 | Solid state effects in the molecular crystals of Cl2, Br2 and I2 | 1.2 | 11 | Citations (PDF) |
| 316 | Electronic structure and electric field gradients in 2H-TaS2, LiTaS2and SnTaS2 | 2.3 | 29 | Citations (PDF) |
| 317 | Relativistic effects on the structural and magnetic properties of iron | 2.3 | 13 | Citations (PDF) |
| 318 | Electronic structure and electric-field gradients forYBa2Cu4O8from density-functional calculations | 3.4 | 68 | Citations (PDF) |
| 319 | Calculation of the pressure dependence of the EFG in BCT in, HCP Ti and Zn from energy band structures | 0.8 | 7 | Citations (PDF) |
| 320 | Calculation of EFGs in high Tc superconductors | 0.8 | 5 | Citations (PDF) |
| 321 | Full-potential, linearized augmented plane wave programs for crystalline systems | 7.5 | 3,510 | Citations (PDF) |
| 322 | Charge distribution and electric-field gradients inYBa2Cu3O7−x | 3.4 | 256 | Citations (PDF) |
| 323 | Calculation of the electric field gradient tensor from energy band structures | 0.8 | 18 | Citations (PDF) |
| 324 | Electric-field gradient calculations for YBa2Cu3O7-x | 2.3 | 32 | Citations (PDF) |
| 325 | Electric field gradient in Cu2O from band structure calculations | 0.8 | 14 | Citations (PDF) |
| 326 | Electric field gradient calculations for YBa 2 Cu 3 O 7−x | 0.9 | 18 | Citations (PDF) |
| 327 | First-principles calculation of the electric-field gradient in hcp metals | 3.4 | 289 | Citations (PDF) |
| 328 | Electronic structure of hcp metals | 3.4 | 101 | Citations (PDF) |
| 329 | THEORETICAL INVESTIGATION OF ISOMER SHIFTS IN Fe, FeAl, FeTi AND FeCo | 0.0 | 0 | Citations (PDF) |
| 330 | Electron densities in VN. II. Theory | 3.4 | 13 | Citations (PDF) |
| 331 | A full-potential LAPW study of structural and electronic properties of beryllium | 1.6 | 62 | Citations (PDF) |
| 332 | Chemical bonding in refractory transition metal compounds with 8, 9, and 10 valence electrons | 3.2 | 7 | Citations (PDF) |
| 333 | Transition metal impurities in copper | 2.7 | 0 | Citations (PDF) |
| 334 | Electronic structure and binding mechanism of Cu2O | 1.6 | 84 | Citations (PDF) |
| 335 | Electronic structure of chromium and manganese impurities in copper | 3.4 | 16 | Citations (PDF) |
| 336 | Electronic structure of transition-metal impurities in copper | 3.4 | 32 | Citations (PDF) |
| 337 | Electron density of TiC | 1.6 | 11 | Citations (PDF) |
| 338 | Bonding study of TiC and TiN. II. Theory | 3.4 | 96 | Citations (PDF) |
| 339 | Energy-band-structure studies of NbN(100) and VN(100) | 3.4 | 27 | Citations (PDF) |
| 340 | Electronic structure and Fermi surface of calcium | 3.4 | 20 | Citations (PDF) |
| 341 | First-Principles Calculation of the Electric Field Gradient ofLi3N | 8.2 | 297 | Citations (PDF) |
| 342 | Energy-band-structure study of the ZrN(100) surface | 3.4 | 17 | Citations (PDF) |
| 343 | Energy bands and electron densities of Li3N | 1.6 | 12 | Citations (PDF) |
| 344 | Electronic and magnetic structure of BCC Fe-Co alloys from band theory | 1.6 | 165 | Citations (PDF) |
| 345 | Title is missing! 0 | | 1 | Citations (PDF) |
