Rabah Khenata

TL;DR: In this paper, the structural, electronic and optical properties of cubic zinc-blende phase of BN, BAs and BP binary compounds and their related ternary and quaternary alloys are presented.

TL;DR: In this paper, the structural, optoelectronic and thermoelectric properties of the YLi3 X 2 (X = Sb, Bi) compounds were investigated using the full potential augmented plane wave plus local orbital (FP-APW+lo) method.

TL;DR: In this article, the structural and electronic properties of GaAs, GaN, BN, and BAs binary compounds and their ternary and quaternary solid solutions were studied using the full potential-linearized augmented plane wave method within density functional theory.

TL;DR: In this paper, the authors have performed a structural optimization by minimizing the forces acting on the atoms keeping the lattice parameters fixed at the experimental values, and with this relaxed (optimized) geometry, they performed a comprehensive theoretical study of electronic properties and dispersion of the linear optical susceptibilities using the full potential linear augmented plane wave (FP-LAPW) method.

TL;DR: In this article, a theoretical model has been proposed to estimate the interatomic interactions until a fourth closest neighbor, the first Brillouin zone frequencies, Debye temperature, thermal conductivity, Raman and infrared inactive and active modes ofphonon, and elastic stiffness constants and correlated characterizations of the zirconium-based pyrochlore structure compounds La2Zr2O7, Nd2ZR2O 7, Sm2Z R 2 O 7, Eu 2Z R O 7 and Eu2Z r2 O 7.