DFT-Based Calculations of the Structural Stability, Electronic and Elastic Characteristics of BBi1-xSbx Ternary Ordered Alloys
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DOI: 10.1007/s11664-020-08576-y
Abstract: 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 functional theory (DFT). The structural… read more here.
Keywords: stability; zinc blende; dft based; based calculations ... See more keywords
Ab initio calculations of structural and magnetic properties of Ni-Co-Mn-Cr-Sn supercell
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DOI: 10.1016/j.intermet.2017.04.004
Abstract: Abstract The crystal lattice parameters, tetragonality degree, magnetic moments, magnetic exchange parameters in the Ni7Co1Mn5Cr1Sn2 Heusler alloy are investigated by ab initio calculations and supercell approach. Three 16-atom supercells with different atomic configurations relative to… read more here.
Keywords: structural magnetic; magnetic properties; initio calculations; calculations structural ... See more keywords
Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals
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DOI: 10.1080/00268976.2017.1281456
Abstract: ABSTRACT Quantum chemical calculations for two TiO2 nanoparticle cluster models (rutile–(TiO2)n with n = 20, and anatase–(TiO2)n with n = 92), selected to represent different nanoparticle size regimes, are used to elucidate structural influences on… read more here.
Keywords: quantum chemical; structural influence; influence electronic; electronic properties ... See more keywords
First principle calculations on structural, electronic, and magnetic properties of CdMAs2 (M = Sc, Ti, V) chalcopyrites
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DOI: 10.1139/cjp-2016-0364
Abstract: Structural, electronic, and magnetic properties of ternary CdMAs2 (M = Sc, Ti, and V) compounds in the chalcopyrite structure have been studied using full-potential linearized augmented plane wave method based on density functional theory. We… read more here.
Keywords: principle calculations; first principle; structural electronic; magnetic properties ... See more keywords