structural and electronic properties [4]
O 
HO Structural, vibrational and electronic properties [5]
brucite weakly bonded layer structure [6]
on Graphite: ab initio versus semi-empirical results [7]
on Beryllium: interaction between H monolayer and Be slabs [8]
on Diamond (111) surface: periodic MINDO/3 study [9] [10]
CH)
- [13]
NCO [14]
in Li-doped porous carbon [15]
O historical paper, 1985 [19]
[27]
HO: structural, vibrational and electronic properties
[5]
O (NaO, KO) elastic properties [30]
O surface relaxation and electronic structure [31]
O (110) surface: basis set effects [32]
O interaction of hydrogen isotopes with defects [33]
S (and NaS) elastic properties [34]
S (and NaS) scattering properties [35], [36]
S relaxation and electronic structure of surfaces [37]
S NaS MgS: effect of a posteriori DF correction energy on physical properties [38]
N: bulk properties [39]; autocorrelation function [40]
N, LiS: high pressure phases in the systems LiN,
NaN, LiS and NaS [41]
N: Investigation of the possible ternary nitrides in
the system LiN/NaN [42]
N:Quadrupole coupling assignements by ab-initio calculation of electric field gradients
[43]
and HF vibrations on LiF(001): the effect of surface coverage
[47]
from the microscopic (hyper)polarizabilities 
, 
and
[56]
MnO electronic structure of monoclinic phase [59]
TiO lithium insertion in oxides [60]
[61]
: hole doping in .. [63]
and Li adsorbed on the (10
0)
face of MoS [64]
VO
: studies of atomic displacements in .. [65]
O
, petalite: Quadrupole coupling assignements by ab-initio calculation
of electric field gradients [43]
in Li-doped porous carbon [15]
2O),
from ab initio Hartree-Fock calculations [67]
BO
[68]
TiS and comparison
with Li-7 NMR results [69]
intercalate [70]
(OCH)(12)-(dbm)(6)] PF [72]
BO /citeislam2006
O-BO system [74] [75]
monolayer on Beryllium slabs [8]
chain: electron correlations in polymers [28]
Be and BeO electronic structure: benchmark EMS
measurements and LCAO calculations [82]
-BeN: Direct wide gap material [86]
ZnO and BeO: Polarization properties through the Berry phase and Wannier
functions approaches [87]
BeSi
O
) [89]
: structure, equation of state and elastic properties
[98]
SiO
) case [100]
O:Quadrupole coupling assignements by ab-initio calculation of
electric field gradients [43]
BO [68]
O structures with high
and low space-group symmetry [102]
O-BO system [74] [75]
on Graphite [7]
magnesite [112][113]; CaCO calcite
[113]
N, SiN, GeN: Origin of the low compressibility in hard
nitride spinels [115]
center in SiC [117]
CH)- [13]
NCO [14]
Na
and CNa
[120]
in Li-doped porous carbon [15]
bulk properties [39]; autocorrelation function [40]
-BeN: Direct wide gap material [86]
N(0001) surface [125]
N [126]
N, SiN, GeN: Origin of the low compressibility in hard
nitride spinels [115]
0)
-AlOO and AlN(w) surfaces based on
localized Wannier functions [127]
: NO desorption following excitation of the 
band
of the nitrate anion [128]
: investigations of laser-desorption mechanisms [129]
: 1D [130]; inter chain interactions (3D) [131]
NCO [14]; topological properties of
charge density [132]
, Urea HNCO, Thiourea:
from CN within DFT
[134]
O [30] [31] [84] [19] [32] [33]
O [30] [84]
O [30]
on MgO [158]
O [159] [160] [161] [162]
O [163]
O)(n)-MgO(100) interface - Prediction of x-ray absorption fine
structure spectra [165]
[167] [168] [169] [170] [171] [172]
[174] [175] [176]
: Hartree-Fock and DF study of (110) surface, K adsorption on (100)
TiO [177]
O (Me=Ti, V, Cr, Fe, Co, Ni) [178]
CuOF [179]
[180]
O [177]
O [181]
O [183]
-FeO (hematite) [184]
-FeO (hematite) Interpretation of X-ray spectrum [185]
[169]
[191] [192] [193]
, TiO, TiO [194]
[195]
HO [5]
[196] [6]
[112] [113]
[113]
[144] [197] [198]
SiO [199]
MgO [199]
O [199] [146]
AlSiO [200]
[201]
[202]
NCO [14]
and HF vibrations on LiF (001): the effect of surface coverage
[47]
from the microscopic (hyper)polarizabilities , and
[56]
sellaite: elastic constant and chemical bonding [205]
dynamic structure factors [206]
electronic properties and elastic constants [207]
Theoretical modeling of steps on the (111) surface
[208] [209]
: Photoemission from pure and electron irradiated CaF
[210]
: F centers optical adsorption, diffusion and binding energies
[211]
as a substitutional impurity
in CaF
[212]
with Na
,
Cl
or Sr
impurities [214]
antiferromagnetic rutile-type [215,216]
magnetic coupling in weak ferromagnet [217,218]
, KCuF,
and SrCuOCl low-dimensional magnetic systems [127]
-PbF electronic structure and some thermo-dynamical properties
[219]
(M=Mn,Fe,Co,Ni) Structural, electronic and magnetic properties
[220]
perovskite - electronic and magnetic structure [221]
magnetic interactions and the co-operative Jahn-Teller effect
[222]
NiF super-exchange interaction [223]
(and Ti) comparative study of the two rutiles [224]
rutile type (M=Mn,Fe, Co, Ni) [216]
CuOF solute-hole interactions in high T
[178]
, SrF, BaF: Structural, electronic and elastic properties
[225]
CuOX (A=Ca,
Sr and X=F, Cl) High-T superconductor parent compounds [227]
(110) surface [229]
(OCH)(12)-(dbm)(6)] PF [72]
N, NaS: high pressure phases in the systems LiN,
NaN, LiS and NaS [41]
N: Investigation of the possible ternary nitrides in
the system LiN/NaN [42]
O elastic properties [30] [84]
O [235]
S (and LiS) elastic properties [34]
S (and LiS) electronic and scattering properties [35]
S (LiS MgS): effect of a posteriori DF correction energy on
physical properties [38]
NO desorption following excitation of the band
of the nitrate anion [128]
: comparison of ab initio cluster and periodic calculations of
the electric field gradient at sodium [236]
[61]
(110) rutile surface, [237]
O)(n)-MgO(100) interface - x-ray absorption fine
structure spectra [165]
Na and CNa
[120]
Na MAS NMR spectrum of NaPO . 6HO
[240]
impurity in CsNaYCl and YO:
Comparison of perturbative and variational electron correlation methods
[241]
center in MgO [249]
-AlO (corundum) surfaces
[259]
and
O molecules and paramagnetic oxygen vacancies on [262]
radical ions on MgO as a tool to unravel structure and
location of ionic vacancies at the surface of oxides [265]
on MgO [158]
HCl HO on MgO (001) surface: ab initio based classical
electrostatic potentials [269]
and MgO surfaces [272]
-ilmenite, MgSiO-perovskite,
and MgO-periclase + SiO-stishovite assemblage [144]
-AlO
MgAlO (spinel) versus pressure, [146]
O
under high pressure [273]
O under high-pressure conditions [274]
SiO(OH) lizardite: pressure-induced strengthening of
hydrogen bonding [275]
-MgCl structural properties [276]
-MgCl correlation functional estimates of the dispersion interaction
[277]
stability of polymorphs [278]
derivation of shell-model potentials [279]
: Molecular structures of magnesium dichloride sheets and nanoballs
[280]
[282]
Mg
O (M=Mn, Ni) localized electron behaviour [151]
electronic and structural properties [4]
brucite, a weakly bonded layer structure [6]
: structural and vibrational properties - Performances of
various hamiltonians [285]
: Density functional theory study of the decomposition
[286]
elastic constants and chemical bonding of sellaite [205]
dynamic structure factors [206]
Ionic solids at elevated temperatures and high pressures [287]
pressure-induced phase transition [288]
as a substitutional impurity
in 
[212]
S NaS MgS: effect of a posteriori DF correction energy on physical properties [38]
(magnesite) static lattice and electron properties [112]
(magnesite) comparison with calcite (CaCO)[113]
(magnesite) Theoretical structure factors and electron density
[290]
perovskite structure [197]
MgSiO ilmenite structure [198]
relative stability under pressure of -ilmenite, -perovskite, ..
[144]
SiO GaMgO MgAlO GaMgO comparative study
of spinel compounds [199]
AlSiO pyrope garnet: structural and electronic properties
[200]
O: Spin singlet formation in MgTiO: evidence of helical
dimerization pattern [291]
-AlO
MgAlO (spinel) solid
state equilibrium versus pressure [146]
O [292]
O: an ab initio study [293]
Si Influence of electronic correlation on structural, dynamic and
elastic properties [294]
center dot HO100 [297]
and MgO as examples[303]
(110) surfaces [304]
O corundum [159][162]
-AlO) [306]
O[308]
-AlO (0001) face [160]; (100) [161]
[309] [310] [311]
-AlO(0001)
interface [312]
-AlO (corundum) surfaces
[259]
-AlO (0001) face: effects of exchange and
correlation functionals [313]
-AlOO and AlN(w) surfaces based on
localized Wannier functions [127]
O basal plane [163]
-AlO
MgAlO (spinel) solid
state equilibrium versus pressure [146]
-AlO (0001) surface and the
reliability of empirical potentials [315]
SiO GaMgO MgAlO GaMgO
comparative study
of spinel compounds [199]
O
under high pressure [273]
AlSiO
pyrope garnet [200]
O: an ab initio study [293]
SiO(OH) lizardite: pressure-induced strengthening of
hydrogen bonding [275]
SiO
H kaolinite [316]
O under high-pressure conditions [274]
0)
BeSiO) [89]
O, petalite: Quadrupole coupling assignements
by ab-initio calculation of electric field gradients [43]
Al([OH]) [319]
Al[(OH)] [320]
O),
from ab initio Hartree-Fock calculations [67]
-AlO(0 0 0 1) interface [323]
center in SiC [117]
H) electronic structure [330]
-quartz SiO [167]; ECP [169];
and Stishovite [168]
-quartz [171]
quartz:the oxygen vacancy instability [333]
polymorphs: structure and energetics by Quantum mechanical and
semiclassical approaches [336]
O),
from ab initio Hartree-Fock calculations [67]
: Band-structure calculations of SiO by means of Hartree-Fock
and density-functional techniques [342]
-quartz [172]
ilmenite structure [198]
perovskite structure [197]
SiOH kaolinite [316]
relative stability under pressure of -ilmenite, -perovskite, ..
[144]
AlSiO pyrope garnet [200]
SiO GaMgO MgAlO GaMgO comparative study
of spinel compounds [199]
SiO]
electron densities for tetrahedral sheet
[344]
Si Influence of electronic correlation on structural, dynamic and
elastic properties [294]
N [126]
N, SiN, GeN: Origin of the low compressibility in hard
nitride spinels [115]
N(0001) surface [125]
BeSiO) [89]
on silica surfaces [347]
-GeO crystal as reference models for Ge-doped silica glasses
[348]
SiO) case [100]
O, petalite: Quadrupole coupling
assignements by ab-initio calculation
of electric field gradients [43]
-quartz materials: The effect of changing the chemical
composition away from SiO [349]
Absence of Kondo resonance in high-resolution photoemission spectra of
monocrystalline FeCoSi [350]
-quartz surface
[351]
defects [353]
(silico Chabazite) [355]
and NH
on zeolites [360]
and HO in acidic chabazite. Comparison of ONIOM
approach with periodic calculations[56]
on a periodic model of silica surface [374]
and HO in acidic chabazite.
Comparison of ONIOM approach with periodic calculations [376]
S X-ray scattering factors [186]
S NaS elastic properties [34]
S NaS scattering properties [35]
S NaS MgS: effect of a posteriori DF correction energy on physical
properties [38]
iS, NaS: Prediction of high pressure phases in the systems LiN,
NaN, LiS and NaS [41]
Si: relaxation and electronic structure of surfaces [37]
-MnS Alabandite comparison HF-DFT [189]
, ZrS, TaS: host lattices for intercalation compounds
[383]
[27]
TiS and comparison
with Li-7 NMR results [69]
[384]
: theoretical scanning
microscopy images [385]
: 1D [130]; 3D (inter chain interactions)
[131]
, Thiourea HNCS:
Quadrupole coupling assignements by ab-initio calculation of electric field gradients
: structural and electronic properties of pyrite [394]
: Density-functional theory studies of pyrite FeS (111)
and (210) surfaces [395]
: Density-functional theory studies of pyrite FeS (100)
and (110) surfaces [396]
: Atomically resolved electronic structure of pyrite (100)
surfaces [397]
: interaction of pyrite (100) surfaces with O and HO
[398]
BiS
[400]
center dot HO100 [297]
structural properties [276]
-MgCl correlation functional estimates of the dispersion interaction
[277]
stability of polymorphs [278]
derivation of shell-model potentials [279]
: Molecular structures of magnesium dichloride sheets and
nanoballs [280]
[282]
CdCl xray-diffraction and electronic structure [402]
CuOX
(A=Ca,
Sr and X=F, Cl) High-T superconductor parent compounds [227]
-Cl and Ni(111)(2 x 2) -K [404]
, KCuF,
and SrCuOCl low-dimensional magnetic systems [127]
and KClO [405]
impurity in CsNaYCl and YO:
Comparison of perturbative and variational electron correlation methods
[241]
-AlO(0 0 0 1) interface [323]
O (NaO LiO) elastic properties [30]
Spontaneous polarization [201]
(M=Mn,Fe,Co,Ni) structural, electronic and magnetic properties
[220]
and KClO [405]
perovskite: electronic and magnetic structure [221]
Magnetic interactions and the co-operative Jahn-Teller effect [222]
, KCuF,
and SrCuOCl low-dimensional magnetic systems [127]
NiF Super exchange interaction in [223]
(110) Cluster and periodic ab-initio calculations [406]
/K interface) [407]
-Cl and Ni(111)(2 x 2) -K [404]
, calcite, study at variable pressure [113]
: The vibrational spectrum of calcite: an ab initio
quantum-mechanical calculation [319]
perovskite: electronic and magnetic properties of .. [202]
fluorite: elastic constants and electronic structure [207]
fluorite: theoretical ab initio calculations of structure factors
[411]
Photo emission from pure and electron irradiated [412]
surface oxidation [413]
Theoretical modeling of steps on the (111) surface
[208] [209]
: Photoemission from pure and electron irradiated CaF
[210]
: F centers optical adsorption, diffusion and binding energies
[211]
with Na,
Cl or Sr impurities [214]
as a substitutional impurity
in CaF [212]
: Electronic and structural properties [416]
: structural and vibrational properties - Performances of
various hamiltonians [285]
SiO) case [100]
CuOX (A=Ca,
Sr and X=F, Cl) High-T superconductor parent compounds [227]
from the B3LYP
hybrid density functional [417]
CaMnO [418]
Al([OH]) [319]
Al[(OH)] [320]
[419]
crystals [175]; bulk rutile HF and DF study [176]
rutile [420]
: first-principles calculations of the phase stability
[421]
: Pressure-induces instabilities in bulk TiO rutile [422]
TiO: Hartree-Fock and DF study of (110) surface, K adsorption on (100)
surface, water on (110) [423]
: adsorption of Cu, Ag, Au on (110) surface [424]
and VF: a comparative study [224]
: V-doped supercell model [425]
: theory versus electro chemical experiment [61]
, TiO, TiO [194,426];
: electron-excess gap states in oxygen-deficient rutile
[427]
/K interface) [407]
[429]
[430]
O: corundum-like oxides [177] [431]
O:Correlation effects in UHF method for solids
[432,433]
(100) surface: effects of exchange, correlation, and numerical
approximations on the computed properties [434]
ultrathin films:
Odd-even oscillations with the number of layers [435]
: comparison of single
(2D) and periodic (3D) slab models [436]
[27]
TiS and comparison
with Li-7 NMR results [69]
[384]
: theoretical scanning
microscopy images [385]
) [442]
(110) surface [229]
(110) surface [180]
and MgO surfaces [272]
TiO [59]
: cotunnite structured: the hardest known oxide [444]
: Hartree-Fock calculations for a cubic crystal [446]
: perovskite thin films atomic and electronic structure
: Ab initio modeling of surface structure [447]
: (110) polar surface [448]
: Modelling of defects and surfaces in perovskite ferroelectrics
[449]
, BaTiO, PbTiO perovskites: Bulk properties and electronic
structure [450]
[451]
perovskite
[452]
[453]
[454]
perovskite (SrBaTiO, BaTiO, PbBaTiO) surfaces
[457] [458]
: Single impurities in insulators: Ab initio study
[459]
(110) Cluster and periodic ab-initio calculations [406]
: structure, equation of state and elastic properties
[98]
O: Spin singlet formation in MgTiO: evidence of helical
dimerization pattern [291]
rutile and anatase polytypes:
Performances of different exchange-correlation functionals [460]
(0 0 1) surfaces [461]
and SrZrO cubic crystals [452]
(110) surfaces [304]
O hematite: Experiment and density
functional theory calculations [463]
and TiO: a comparative study [224]
O oxides (Me=Ti,V,Cr,Fe,Co,Ni) [431]
O (and TiO) [177]
: a supercell model [425]
VO: studies of atomic displacements in .. [65]
O: Pseudopotential periodic Hartree-Fcok study [464]
O: gas-phase clusters (n=1-12) compared to
VO crystal: DFT calculation [465]
O oxides (Me=Ti,V,Cr,Fe,Co,Ni) corundum-like [431]
O Electronic, magnetic and crystal structure [181]
O spinel:structural, electronic and magnetic properties
[183]
O spinels (M=Mg, Mn, Zn) High-pressure decomposition [466]
-CrO (0001) and (102) surfaces [468]
-CrO (0001) surface: total energy study [469]
HgAs]
bicompartmental framework:
synthesis, crystal and electronic structure, and properties
of the novel supramolecular complexes [HgAs](CrBr)Br
and [HgAs](FeBr)Hg
[470]
Se, CdGaSe: High-pressure behaviour of selenium-based
spinels and related structures -
an experimental and theoretical study [471]
O [292]
O spinel: magnetic properties [183]
O: cation valence charge states of .. [473]
perovskite: electronic and magnetic properties [202]
:Spin and orbital ordering in CaMnO and LaMnO. UHF
calculations and the Goodenough model [474]
[419]
CaMnO and
La
Ca
MnO [475]
(M=Mn, Fe, Co, Ni): structural, electronic and magnetic properties [220]
-MnS Alabandite: Hartree-Fock and DF study [189]; [476]
pyrite-type [381]
valence charge states in rutile .. [478]
O-Hausmannite: structural, electronic and magnetic properties [479]
rutile type (M=Mn,Fe, Co, Ni) [216]
O spinels (M=Mg, Mn, Zn) High-pressure decomposition [466]
MnO [59]
: Electronic structure of LaMnO in the ab initio
crystal Hartree-Fock approximation [482]
(110) surface: ab initio Hartree-Fock calculations
[483]
from hybrid
density functional theory [484]
CaMnO [418]
and KClO [405]
-FeO (hematite): electronic, magnetic, and structural
properties [184]
-FeO (hematite): interpretation of STM images [486]
-FeO (hematite) Interpretation of X-ray spectrum [185]
O Cation valence charge states [473]
antiferromagnetic rutile-type [215]
rutile type (M=Mn,Fe, Co, Ni) [216]
(M=Mn, Fe, Co, Ni) Structural, electronic and magnetic properties [220]
O corundum like oxides (Me=Ti,V,Cr,Fe,Co,Ni) [431]
O (111) surface
[489]
Fe nuclear quadrupole moment from Mössbauer data
[490]
: structural and electronic properties of pyrite [394]
: Density-functional theory studies of pyrite FeS (111)
and (210) surfaces [395]
: Density-functional theory studies of pyrite FeS (100)
and (110) surfaces [396]
: Atomically resolved electronic structure of pyrite (100)
surfaces [397]
: interaction of pyrite (100) surfaces with O and HO
[398]
HgAs] bicompartmental framework:
synthesis, crystal and electronic structure, and properties
of the novel supramolecular complexes [HgAs](CrBr)Br
and [HgAs](FeBr)Hg [470]
: Single impurities in insulators: Ab initio study
[459]
NH-mediated superexchange
in XCl(CNH)(2) (X=Fe,Co,Ni)[491]
(OCH)(12)-(dbm)(6)] PF [72]
Cl [492]
: A DFT study using
hybrid functionals and GGA+U methods [493]
CoSi [350]
O hematite: Experiment and density
functional theory calculations [463]
(M=Mn, Fe, Co, Ni) Structural, electronic and magnetic properties [220]
rutile type (M=Mn,Fe, Co, Ni) [216]
O corundum like oxides (Me=Ti,V,Cr,Fe,Co,Ni) [431]
-xNixSb skutterudites [494]
CoO intercalate [70]
NH-mediated superexchange
in XCl(CNH)(2) (X=Fe,Co,Ni)[491]
CoO:
A hybrid density-functional study [495]
Sn
InSi [496]
CoSi [350]
-Cl and Ni(111)(2 x 2) -K [404]
MgO (M=Mn, Ni) localized electron behaviour [151]
O: corundum-like oxides [431]
perovskite electronic and magnetic structure [221]
(M=Mn, Fe, Co, Ni) Structural, electronic and magnetic properties [220]
NiF Super-exchange interaction [223]
: hole doping in .. [63]
NiO [506]
MF rutile type (M=Mn,Fe, Co, Ni) [216]
)(NO) [507]
NH-mediated superexchange
in XCl(CNH)(2) (X=Fe,Co,Ni)[491]
InS) and their structure relations to
HgSCl and KSnO [510]
Magnetic interactions and the co-operative Jahn-Teller effect
[222]
, AgCuO: Calculation of exchange coupling constants
in solid state transition metal compounds using localized atomic orbital basis
sets [511]
from the B3LYP
hybrid density functional [417]
CuO [506]
O [179]
CuOF solute-hole interactions [178]
O(111)/CO Comparative periodic and cluster ab initio study [512]
magnetic coupling in the weak ferromagnet [217]
(M = Al, Ga, Y) delafossite-type
oxides [513]
0) surfaces [428]
CuO: Antiferromagnetic band structure - B3LYP calculation
[514]
, KCuF,
and SrCuOCl low-dimensional magnetic systems [127]
SrCuO [515]
(110) surface [424]
CuOX (A=Ca,
Sr and X=F, Cl) High-T superconductor parent compounds [227]
(OH)NO [520]
(0 0 1) surfaces [461]
0) surface: a B3LYP study [522]
0) surface: [523]
O spinels (M=Mg, Mn, Zn) High-pressure decomposition [466]
0) [525]
0) [523]
0) and Cu/ZnO (1 0 0) surfaces [428]
S tetrahedra in the oxysulfide BaZnOS:
a new coordination environment for zinc in a condensed solid [529]
CoO:
A hybrid density-functional study [495]
SiO GaMgO MgAlO GaMgO comparative ECP
study of spinel compounds [199]
Se, CdGaSe: High-pressure behaviour of selenium-based
spinels and related structures -
an experimental and theoretical study [471]
O in its monoclinic and hexagonal phases [533]
-quartz structure: ECP study [169]
SiO, MgGeO, ..... Comparative study of spinel
compounds [199]
Sn alloy [534]
quartz:the oxygen vacancy instability [333]
-GeO crystal as reference models for Ge-doped silica glasses
[348]
: Calculation of exchange coupling constants in solid state
transition metal compounds using localized atomic orbital basis
sets [511]
N, SiN, GeN: Origin of the low compressibility in hard
nitride spinels [115]
HgAs] bicompartmental framework:
synthesis, crystal and electronic structure, and properties
of the novel supramolecular complexes [HgAs](CrBr)Br
and [HgAs](FeBr)Hg [470]
N, SiN, GeN: Origin of the low compressibility in hard
, SnSe ZrS, and TaS: Electronic structure of host lattices
for intercalation compounds [383]
HgAs] bicompartmental framework:
synthesis, crystal and electronic structure, and properties
of the novel supramolecular complexes [HgAs](CrBr)Br
and [HgAs](FeBr)Hg [470]
CdCl xray-diffraction and electronic structure [402]
AuO, RbAuO, CsAuO [537]
CuOF solute-hole interaction in high T oxyfluoride
super-conductor [178]
: Elastic, electronic and crystal structure of SrH
by the method of pseudopotentials [538]
: Hartree-Fock calculations for a cubic crystal [446]
, BaTiO, PbTiO perovskites: Bulk properties and electronic
structure [450]
: Ab initio modeling of surface structure [447]
: perovskite thin films atomic and electronic structure
: (110) polar surface [448]
(110) surfaces [539]
, SrF, BaF: Structural, electronic and elastic properties
[225]
, KCuF,
and SrCuOCl low-dimensional magnetic systems [127]
CuOX (A=Ca,
Sr and X=F, Cl) High-T superconductor parent compounds [227]
: Single impurities in insulators: Ab initio study
[459]
[451]
perovskite
[452]
[453]
and SrZrO cubic crystals [452]
, BaTiO, PbTiO perovskites: Bulk properties and electronic
structure [450]
perovskite (SrBaTiO, BaTiO, PbBaTiO) surfaces
[457] [458]
, BaTiO, PbTiO, and LaMnO [481]
, calculated with different hamiltonians [540]
and MgO as examples[303]
impurity in CsNaYCl and YO:
Comparison of perturbative and variational electron correlation methods
[241]
tetragonal and cubic phases [191] [193]
bare and hydrated (001) surface [192]
, SnSe ZrS, and TaS: Electronic structure of host lattices
for intercalation compounds [383]
ON [542]
and SrZrO cubic crystals [452]
and MgO as examples[303]
: Spontaneous polarization [201]
: Well localized Crystalline Orbitals as obtained from Bloch functions
[543]
: comparison between Hartree-
Fock and density-functional calculations [544]
perovskites: the case of KNbO
[545]
-MoO [546]
and Li adsorbed on the (100)
face of MoS [64]
and hydrogen adsorbed on the
(
face [547]
(100) (111) surface [548]
-AlO(0001).[549]
BiS
[400]
-AlO(0 0 0 1) interface [323]
-AlO (corundum) surfaces
[259]
(110) surface [424]
-AlO(0 0 0 1)
interface [312]
CuO: Calculation of exchange coupling constants
in solid state transition metal compounds using localized atomic orbital basis
sets [511]
on MgO(0 0 1)
surface: Prompted by silver atoms supported on surfacea[260]
CdCl x-ray diffraction and electronic structure [402]
Se, CdGaSe: High-pressure behaviour of selenium-based
spinels and related structures -
an experimental and theoretical study [471]
SnInSi [496]
InS) and their structure relations to
HgSCl and KSnO [510]
, SnSe ZrS, and TaS: Electronic structure of host lattices
for intercalation compounds [383]
OH on the stoichiometric SnO
surface [554]
(110): cluster and periodic ab initio calculations
[555]
SnInS [496]
(110) surface
[556]
: A DFT study using
hybrid functionals and GGA+U methods [493]
Pt: A platinide (-II) exhibiting complete charge
separation [559]
AuO, RbAuO, CsAuO [537]
impurity in CsNaYCl and YO:
Comparison of perturbative and variational electron correlation methods
[241]
, SrF, BaF: Structural, electronic and elastic properties
[225]
it its cubic,
orthorhombic, and hexagonal phases [560]
, BaTiO, PbTiO perovskites: Bulk properties and electronic
structure [450]
Sr
TiO3 solid solutions
[455]
perovskite (SrBaTiO, BaTiO, PbBaTiO) surfaces
[457] [458]
, BaTiO, PbTiO, and LaMnO [481]
Raman and infrared vibrational frequencies and elastic properties of solid
BaFCl calculated with various Hamiltonians: an ab initio study[213]
Vertex-linked ZnOS tetrahedra in the oxysulfide BaZnOS:
a new coordination environment for zinc in a condensed solid [529]
The performance of hybrid density functionals in solid state chemistry:
the case of BaTiO [454]
Ab initio modeling of copper adhesion on regular
BaTiO(0 0 1) surfaces [461]
NiO, LaCuO [506]
: Electronic structure of LaMnO in the ab initio
crystal Hartree-Fock approximation [482]
from hybrid
density functional theory [484]
(110) surface: ab initio Hartree-Fock calculations
[483]
, BaTiO, PbTiO, and LaMnO [481]
:Spin and orbital ordering in CaMnO and LaMnO. UHF
calculations and the Goodenough model [474]
CuO: Antiferromagnetic band structure - B3LYP calculation
[514]
SrCuO [515]
CaMnO and
LaCaMnO [475]
CaMnO [418]
perovskite (001) surfaces [457]
calculated with periodic and embedded cluster density
functional theory [564]
, SnSe ZrS, and TaS: Electronic structure of host lattices
for intercalation compounds [383]
cubic and tetragonal phase [195]
Pt: A platinide (-II) exhibiting complete charge
separation [559]
AuO, RbAuO, CsAuO [537]
HgAs] bicompartmental framework:
synthesis, crystal and electronic structure, and properties
of the novel supramolecular complexes [HgAs](CrBr)Br
and [HgAs](FeBr)Hg [470]
InS) and their structure relations to
HgSCl and KSnO [510]
: thermo-dynamical properties of ... [219]
: First-principles study of the electronic structure of
PbF in the cubic, orthorhombic, and hexagonal phases
, BaTiO, PbTiO perovskites: Bulk properties and electronic
structure [450]
perovskite (001) surfaces [457] [458]
, BaTiO, PbTiO, and LaMnO [481]
[456]
impurity in CsNaYCl and YO:
Comparison of perturbative and variational electron correlation methods
[241]
BiS
[400]