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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
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
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
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
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
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...