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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...
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Article
Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation
The present study reports the properties of pressure-induced phase transition, electronic and optical of phosphides XSiP2 under pressure in chalcopyrite, sodium chloride (rock salt), and Wurtzite phases. The stud...
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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 ...
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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 ...
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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 ...
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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...
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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...
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Article
First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP1−xBix alloys
In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlP1−xBix) at different concentrations is presented. The obtained results from our first-principle calculations are...
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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...
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Article
Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods
Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical...
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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...
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Article
Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys
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Article
Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys
The structural, electronic, elastic, and optical properties of ternary alloys GaPxBi1−x as a function of phosphorus concentration were studied using ab initio calculations. We have used the full-potential lineari...
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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...
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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...
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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...
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Article
Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method
In the present paper, the structural, electronic, and linear optical properties of different phases of the gallium nitride (GaN) have been investigated. The zinc blende and wurtzite phases of the GaN have been...
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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 \(_{1-x}\) ...
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Article
Phase stability and optoelectronic characteristics of Ba1−xBexS: a DFT-based simulation
The structural stability and optoelectronic properties of the ternary Ba1−xBexS alloys along with the pure binary compounds BaS and BeS in the rock-salt (B1) and zinc-blende (B3) phases were investigated by the d...
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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 {...