-
Article
Structural electronic and optical properties of chalcopyrite compounds AuMTe2 (M = Ga, In) from first-principles calculation
This research explored the physical properties of AuMTe2 (M = Ga, In) chalcopyrite compound. We employ the full-potential linearized augmented plane wave (FP-LAPW) method in combination with the Tran-Blaha modifi...
-
Article
Theoretical investigations of Zr-concentration influence on the thermodynamic, elastic, electronic, and structural stability of D022/L12-Al3Ti
A theoretical study was conducted to analyze electronic, elastic, and thermodynamic properties and the structural stability of the intermetallic materials Al3Ti1−xZrx for tetragonal-D022 and cubic-L12 structures ...
-
Article
Structural, Electronic, and Magnetic Characteristics of Co1-xFexMnSb: Insight from DFT Computation
Both electronic as well as magnetic characteristics of Co1-xFexMnSb (x = 0, 0.25, 0.50, 0.75, 1) composite have been studied by employing the first principle (FP) study. The FP calculation was attained using the ...
-
Article
Aluminium do** effects on physical properties of semiconductors InSb for optoelectronic devices: a computational insight
In this study, first-principles numerical computations for zinc-blende ternary alloys (In1−xAlxSb) are performed concerning elastic, structural, electronic, thermal, and optical properties. This study is carried ...
-
Article
First-principles investigations of physical properties of CdXP2 (X = Si, Ge, and Sn) ternary chalcopyrite
In the present work, we present a theoretical study of the physical properties of ternary CdXP2 (X: Si, Ge, and Sn) chalcopyrite materials through the full-potential linearized augmented plane wave method. The ge...
-
Article
First-principles predictions of the physical properties of GaNxAs1–x: Materials for futuristic optoelectronic devices
Knowledge of the physical properties of a material is crucial to realising its practical technological applications. In this regard, a study related to phase stability, transition pressure, electronic properti...
-
Article
First-principles computational study on structural, elastic, magnetic, electronic, and thermoelectric properties of Co2MnGe: a potential Heusler ternary compound
In this research work, first-principles computational study is performed on the structural, elastic, thermal, magnetic, electronic, and thermoelectric properties of the ternary Heusler compound Co2MnGe in its cub...
-
Article
Insight into the Structural, Magneto-electronic, and Mechanical Characteristic of Y2MnZ (Z = Al, Ga, In) via DFT Computation
The first-principle calculations of density functional theory were used to study the structural, electronic, magnetic, mechanic, and half-metallic behavior of Y2MnZ (Z = Al, Ga, In) within the spin generalized gr...
-
Article
Structural and Electronic Properties of ZnSiAs2, ZnSnAs2, and Their Mixed Crystals ZnSi1 – xSnxAs2
In this work, the structural and electronic properties of the ternary chalcopyrite semiconductors ZnSiAs2 and ZnSnAs2 and their related ZnSi1 – xSnxAs2 quaternary alloys are presented. The density functional theo...
-
Article
Ab-initio study of ordered III–V antimony-based semiconductor alloys \(\mathbf{GaP }_{1-x}{} \mathbf{Sb} _{x} \mathbf{and} AlP _{1-x}{} \mathbf{Sb} _{x}\)
In this work, we have investigated the structural, electronic and thermodynamic properties of GaP \(_{1-x}\) ...
-
Article
Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1−x ternary alloys
In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1−x ternary alloys. Our calculations are performed with the WIEN2k code...
-
Article
First-principle calculations of structural, electronic, optical, elastic and thermal properties of \(\hbox {MgXAs}_{2}\) ( \(\hbox {X}=\hbox {Si}, \hbox {Ge}\) ) compounds
First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite $$\hbox {MgXAs...