-
Article
A study of the physical properties of GaN, GaP and their mixed ternary alloys for the applications in optoelectronics devices
In this study, for the concentrations of x=0.0, 0.25, 0.5, 0.75 and 1.0, the calculations of the physical properties of GaP1–xNx mixed alloys are presented. To perform these calculations, we employ WIEN2k computa...
-
Article
DFT-Based Calculations of the Structural Stability, Electronic and Elastic Characteristics of BBi1-xSbx Ternary Ordered Alloys
The structural, phase stability, elastic and electronic properties of Sb-doped BBi have been systematically investigated in the zinc blende phase by means of the first-principle approach based on the density f...
-
Article
First-principles computations of \(\hbox {Y}_{x}\hbox {Ga}_{1-{x}}\) As-ternary alloys: a study on structural, electronic, optical and elastic properties
In this work, the first-principles computational study on the structural, elastic, electronic and optical properties of $$\hbox {Y}_{x}\hbox {...
-
Article
First-Principles Study of Structural, Electronic, Optical, and Thermal Properties of BeSiSb2 and MgSiSb2
Structural, electronic, optical, and thermal properties of ternary II–IV–V2 (BeSiSb2 and MgSiSb2) chalcopyrite semiconductors have been calculated using the full-potential linearized augmented plane wave scheme␣i...
-
Article
Ab initio calculations of fundamental properties of SrTe1−x O x alloys
Structural, electronic, optical and thermodynamic properties of the SrTe1−x O x alloys (0 ≤ x ≤ 1) in rock-salt phase are calculated using the full poten...
-
Article
First-principle calculations of the structural, electronic, thermodynamic and thermal properties of ZnS x Se1−x ternary alloys
First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnS x Se1−x ternary alloys using...
-
Article
First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds
The structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and BeTe using full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchange-correlation energy wi...
-
Article
Ab initio study of structural, electronic, phase diagram, and optical properties of CdSe x Te 1−x semiconducting alloys
Based on the self-consistent ab initio full potential-linearized augmented plane wave method, the structural, electronic, optical, and thermodynamic properties of CdSe x Te1−x ...