Ionicities of Boron-Boron Bonds in Icosahedra
J He, E Wu, H Wang, R Liu, Y Tian - Physical review letters, 2005 - APS
First-principles calculations are used to investigate ionicities of boron-boron bonds in B 12
icosahedra. It is observed that the geometrical symmetry breaking of B 12 icosahedra results …
icosahedra. It is observed that the geometrical symmetry breaking of B 12 icosahedra results …
Structural and electronic properties of III-V bismuth compounds
M Ferhat, A Zaoui - Physical Review B—Condensed Matter and Materials …, 2006 - APS
We have performed ab initio self-consistent calculations based on the full potential linear
augmented plane-wave method with the generalized gradient approximation to investigate …
augmented plane-wave method with the generalized gradient approximation to investigate …
High pressure study of structural and electronic properties of calcium chalcogenides
The structural and electronic properties of calcium chalcogenides CaX (X= S, Se, Te) under
high pressure have been investigated using the full potential linearized augmented plane …
high pressure have been investigated using the full potential linearized augmented plane …
FP-APW+ lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
The effect of high-pressures on the structural and elastic properties of XP zinc-blende
compounds, with X= B, Al, Ga and In, has been investigated using the full-potential …
compounds, with X= B, Al, Ga and In, has been investigated using the full-potential …
Electronic structure of BN, BP and BAs
The empirical tight-binding method is used to investigate the electronic structure of the zinc-
blende boron compounds BN, BP and BAs. Results are given for band structures, ionicity …
blende boron compounds BN, BP and BAs. Results are given for band structures, ionicity …
Ground state properties and structural phase transition of beryllium chalcogenides
FEH Hassan, H Akbarzadeh - Computational materials science, 2006 - Elsevier
The ground state properties and the structural phase transformation of beryllium
chalcogenides (BeS, BeSe, and BeTe) have been investigated using first principle full …
chalcogenides (BeS, BeSe, and BeTe) have been investigated using first principle full …
First-principles study of the ternary semiconductor alloys (Ga, Al)(As, Sb)
FEH Hassan, A Breidi, S Ghemid, B Amrani… - Journal of Alloys and …, 2010 - Elsevier
First-principles calculations are performed to study the structural, electronic, optical and
thermodynamic properties of technologically important AlxGa1− xAs, AlxGa1− xSb …
thermodynamic properties of technologically important AlxGa1− xAs, AlxGa1− xSb …
Polytypism in ZnS, ZnSe, and ZnTe: first-principles study
F Boutaiba, A Belabbes, M Ferhat, F Bechstedt - Physical Review B, 2014 - APS
We report results of first-principles calculations based on the projector augmented wave
(PAW) method to explore the structural, thermodynamic, and electronic properties of cubic …
(PAW) method to explore the structural, thermodynamic, and electronic properties of cubic …
Structural and electronic properties of the wide-gap Zn1− xMgxS, Zn1− xMgxSe and Zn1− xMgxTe ternary alloys
Zn 1− x Mg x S, Zn 1− x Mg x Se and Zn 1− x Mg x Te ternary wide-gap semiconductor alloys
were investigated using the full potential–linearized augmented plane wave (FP-LAPW) …
were investigated using the full potential–linearized augmented plane wave (FP-LAPW) …
Anion-Substitution-Induced Nonrigid Variation of Band Structure in SrNbO3–xNx (0 ≤ x ≤ 1) Epitaxial Thin Films
Pervoskite oxynitrides exhibit rich functionalities such as colossal magnetoresistance and
high photocatalytic activity. The wide tunability of physical properties by the N/O ratio makes …
high photocatalytic activity. The wide tunability of physical properties by the N/O ratio makes …