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
Grand-Canonical First Principles-Based Calculations of Electrochemical Reactions
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DOI: 10.1149/1945-7111/ad7326
Abstract: This article introduces the first principles-based grand-canonical formalisms of several representative electronic structure calculation methods in electrochemistry, which are essential for elucidating the atomic-scale mechanisms of electrochemical reactions and discovering the guiding principles for designing… read more here.
Keywords: electrochemical reactions; based calculations; canonical first; first principles ... See more keywords