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TL;DR: In this article, the structural, magnetic, electronic, elastic and mechanical properties of full-Heusler compounds Co2YAl (Y = Fe, Ti), in L21 type structure are determined using the density functional theory based full potential linearized augmented plane waves (FP-LAPW) method.

TL;DR: In this paper, the structural, magnetic, electronic and optical properties of Terbium-based binaries (TbX) (X = N, O, S and Se) in two cubic structures NaCl and CsCl have been investigated.

TL;DR: In this article, a theoretical study of the optical properties of Pb 0.25 Mn 0.125 S in the framework of the density functional theory using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave lasers.

TL;DR: Optical, and Thermodynamic properties of CdS, CdTe and their ternary alloys are investigated in this article, where the authors propose a method to obtain the properties of these materials.

TL;DR: In this article , the full potential linearized augmented plane wave (FP-LAPW) is employed into density functional theory within the WIEN2k package to explore and investigate the thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li2BeX (X = Si, Ge and Sn) were explored.