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Chapter and Conference Paper
Modeling of Elastic and Mechanical Properties of ZnS Using Mehl Method
The elastic constants of the materials are essential to understand the matter behaviors. The accurate measurement of elastic constants is based on non-destructive and destructive methods. Theoretically, Densit...
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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...
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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...
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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...
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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...
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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...
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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...
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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 ...