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, Electronic structure of CuGaSe 2 computed by self-consistent hybrid and GW

. .. , Temperature dependence of the linear thermal expansion coefficient of various semiconductors, p.44

, Cu, vol.46

, Temperature dependence of the band gap of CuGaS 2 , CuGaSe 2 , CuInS 2 , and CuInSe 2

, Formation energy of silicon for three different Hamiltonians compared to experimental data

X. As and ). .. Sb, 48 2.20 Electrical conductivity of silicon calculated with different functionals, Temperature dependence of the heat capacity of Si and GaX

, Electrical conductivity of various semiconductors calculated with the PBE hyb (blue) and PBEsol hyb (orange) functionals, p.51

I. B-=-ga and ,. ;. Se, stand for the cation-anion distances and the different angles in the tetrahedra, respectively, Chalcopyrite structure of CuBX 2 with, p.54

, Flow chart of the method used to determine the different atomic structures associated to each concentration of complex chalcopyrites, p.55

, Band gap and lattice parameters' variation with the concentration of CIGSSE

, Variation of the binding energy with concentration of CIGSSE, p.59

, Formation energy's variation with concentration of CIGSSE, p.60

, Comparison between calculated and experimental lattice deformation in ternary chalcopyrites

, S,Se) 2 versus the alkali concentration, Lattice deformation of Cu 1?x Alk x

=. Alk, . Li, K. Na, and ;. .. Rb, 70 3.10 Bands structures of CuInSe 2 and Cu 0.75 Cs 0.25 InSe 2 in their tetragonal phases

, Formation energies of the mixed phases as given by the reactions A and B corresponding to the equations (3.7) and (3.8), respectively, including the zero point energy

, a) Formation energy of the bulk silicon b) Structural deformation of the bulk silicon (V /V 0 ) with one vacancy per supercells of different sizes, probing four different silicon vacancy corresponding to the metallic state and to three non-metallic ones, with spin (S z = 0, 1, 2)

, Band structures of Si supercells with originally 32, 64 and 128 atoms, from which one atom has been removed, p.82

, Hydrogen point defects in silicon

, Variation of the formation energy of H + , H 0 and H ? with the chemical potential in silicon

, Temperature dependence of the formation energy of H + , H 0 , H ? and H * 2 in silicon calculated in the QHA

, 2 defect b) H ? defect c) H 0 defect

, Electronic structure and density of states of silicon with a) interstitial Fe at the tetrahedral position, b) substitutional B at the Si site, c) the FeB complex combining the a) and b) defects in adjacent positions, vol.87

, The performance of two types of self-consistent hybrid Hamiltonians 24

, Calculated mean absolute relative error in percent between the calculated and the experimental data for different properties for each Hamiltonians

, Performance of different Hamiltonians on Si, SiGe and Ge properties, vol.26

, Performance of different Hamiltonians on GaP, GaAs and GaSb properties

, Performance of different Hamiltonians on InP, InAs and InSb properties

, Performance of different Hamiltonians on AlP, AlAs and AlSb properties

, Performance of different Hamiltonians on CuGaS 2 and CuGaSe 2 properties

, Performance of different Hamiltonians on CuInS 2 and CuInSe 2 properties

, Comparison of the hybrid functionals and GW + SO calculated energies at the ? point for the III-V semiconductors, p.41

, Construction of the supercells used in the calculations, p.65

, Evolution of the average structure of the anions tetrahedra associated to each alkali

. .. , Evolution with the alkali of the average structure of the anions tetrahedra associated to Ga and In, p.68

. .. , Average Mulliken net atomic charges of alkali and Alk-(S/Se) bond populations for the different chalcopyrites, p.69

, Variation of the Cu 1?x Alk x (Ga/In)(S/Se) 2 (with Alk = Li, Na, K, Rb and Cs) band gap (in eV) with x varying from, vol.1, p.7

. .. , Formation energies of Alk(Ga/In)(S/Se) 2 with or without secondary phases from the reactions (3.11) and (3.12), respectively, p.76

, Band gap and formation energy of different impurities after relaxation

K. Na, R. , and C. , Exponents of the uncontracted GTFs of Li, vol.137

, Reference crystal structure data and the band gap values for the compounds used for the tests in the present work the substitution energy and their structural properties

C. , Evolution with the alkaline concentration of the average structure of the anions tetrahedra associated to each alkaline for Ga-based chalcopyrite

, Evolution with the alkaline concentration of the average structure of the anions tetrahedra associated to each alkaline for In-based chalcopyrite

C. , Mulliken net atomic charges of alkali and Alk-(S/Se) bond populations for the different chalcopyrites

, Mulliken net atomic charges of gallium and Ga-(S/Se) bond populations for the different gallium-based chalcopyrites, p.146

, Mulliken net atomic charges of indium and In-(S/Se) bond populations for the different indium-based chalcopyrites, p.148

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