High-pressure phases of group-IV, III–V, and II–VI compounds
Advances in the accuracy and efficiency of first-principles electronic structure calculations
have allowed detailed studies of the energetics of materials under high pressures. At the …
have allowed detailed studies of the energetics of materials under high pressures. At the …
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 …
Full potential linearized augmented plane wave calculations of structural and electronic properties of BN, BP, BAs and BSb
A Zaoui, FEH Hassan - Journal of Physics: Condensed Matter, 2001 - iopscience.iop.org
A theoretical study of structural and electronic properties of boron compounds BN, BP, BAs
and BSb is presented, using the full potential linearized augmented plane wave method. In …
and BSb is presented, using the full potential linearized augmented plane wave method. In …
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 …
Ab initio study of structural and electronic properties of III-arsenide binary compounds
A density-functional theory study of structural and electronic properties of III-arsenide
compounds BAs, AlAs, GaAs and InAs, is presented. For the exchange-correlation potential …
compounds BAs, AlAs, GaAs and InAs, is presented. For the exchange-correlation potential …
First‐principles elastic constants and electronic structure of BP, BAs, and BSb
We have carried out a first‐principles total‐energy calculation of the structural and the elastic
properties for the series of boron compounds BP, BAs, and BSb. We have applied the …
properties for the series of boron compounds BP, BAs, and BSb. We have applied the …
Trends in band-gap pressure coefficients in boron compounds BP, BAs, and BSb
We have performed an ab initio investigation for a series of boron compounds, BP, BAs, and
BSb, and have compared their structural and electronic properties with those of c-BN. The …
BSb, and have compared their structural and electronic properties with those of c-BN. The …
First-principles study of the structural and electronic properties of III-phosphides
We use density functional theory and different forms of the exchange-correlation
approximation to calculate the structural and electronic properties of tetrahedrally …
approximation to calculate the structural and electronic properties of tetrahedrally …
High-pressure phases of boron pnictides BX (X= As, Sb, Bi) with quartz topology from first principles
VL Solozhenko, SF Matar - Crystals, 2024 - mdpi.com
The superdense hexagonal boron pnictides BX (X= As, Sb, Bi), whose structures are formed
by distorted tetrahedra and characterized by a quartz-derived (qtz) topology, have been …
by distorted tetrahedra and characterized by a quartz-derived (qtz) topology, have been …
Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III–V arsenides
Exchange correlation (XC) energy functionals play a vital role in the efficiency of density
functional theory (DFT) calculations, more soundly in the calculation of fundamental …
functional theory (DFT) calculations, more soundly in the calculation of fundamental …