DFT and X-RAY study of structural, electronic, elastic and optical properties in Be1–XZnXS alloys depending on vegard’s law
نویسندگان
چکیده
منابع مشابه
DFT AND X-RAY STUDY OF STRUCTURAL, ELECTRONIC, ELASTIC AND OPTICAL PROPERTIES IN Be1–XZnXS ALLOYS DEPENDING ON VEGARD’S LAW
Structural, optical and electronic properties and elastic constants of Be1–xZnxS alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations,...
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ژورنال
عنوان ژورنال: International Journal of Computational Methods and Experimental Measurements
سال: 2015
ISSN: 2046-0546,2046-0554
DOI: 10.2495/cmem-v3-n4-340-349