A first-principles study of the stability and structural, optical, and thermodynamic properties of hydrogenated silicene
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DOI: 10.1007/s10825-020-01487-5
Abstract: The structural, electronic, optical, and thermodynamic properties of hydrogenated silicene (silicane) in three stable structures, viz. chair (C), boat (B), and tricycle (T), are studied using first-principles calculations. The band structure and density of states… read more here.
Keywords: thermodynamic properties; hydrogenated silicene; properties hydrogenated; optical thermodynamic ... See more keywords
Zirconium trigallide polymorphs with tetragonal and cubic structures: optical and thermodynamic properties
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DOI: 10.1007/s12648-020-01716-4
Abstract: An ab initio investigation of optical and thermodynamic properties of two polymorphs of intermetallic compound Ga 3 Zr has been carried out by the plane-wave pseudopotential method based on density functional theory. Frequency-dependent dielectric matrix… read more here.
Keywords: thermodynamic properties; optical thermodynamic; zirconium trigallide; tetragonal cubic ... See more keywords
Structural, electronic, optical and thermodynamic investigations of NaXF 3 (X = Ca and Sr): First-principles calculations
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DOI: 10.1016/j.cjph.2017.12.008
Abstract: Abstract The structural, electronic and optical properties for fluoro-perovskite NaXF3 (X = Ca and Sr) compounds have calculated by WIEN2k code based on full potential linearized augmented plane wave (FP-LAPW) approach within density functional theory (DFT). To… read more here.
Keywords: structural electronic; electronic optical; investigations naxf; thermodynamic investigations ... See more keywords