Influence of antimony on the structural, electronic, mechanical, and anisotropic properties of cubic barium stannate
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DOI: 10.1016/j.mtcomm.2020.101868
Abstract: Abstract Throughout this study, we have investigated Sb doping’s effects on the physical metallurgy of perovskite BaSnO3 by employing the first-principles calculations based on density functional theory (DFT). We observed an increasing trend of lattice… read more here.
Keywords: anisotropic properties; antimony structural; electronic mechanical; structural electronic ... See more keywords
Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations
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DOI: 10.3390/ma10080912
Abstract: The structural, mechanical, elastic anisotropic, and electronic properties of Pbca-XN (X = C, Si, Ge) are investigated in this work using the Perdew–Burke–Ernzerhof (PBE) functional, Perdew–Burke–Ernzerhof for solids (PBEsol) functional, and Ceperly and Alder, parameterized… read more here.
Keywords: pbca; band gap; anisotropic; electronic properties ... See more keywords