کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5459607 1516185 2017 27 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural, electronic and elastic properties of Zn3As2
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Structural, electronic and elastic properties of Zn3As2
چکیده انگلیسی
In this paper, we report ab initio studies of structural, electronic and elastic properties of a II-V group semiconductor compound, Zn3As2 along with its experimental Compton profile (CP). For experimental CP, 59.54 keV gamma ray (radiation source:5 Ci 241Am) spectrometer is used and to deal with the theoretical part, density functional theory, Hartree-Fock as well as the hybrid functional theory, implemented in CRYSTAL code, are used. A full structure optimization following an equation of state calculation is performed to get the structural parameters. Further directional CPs, band structure, density of states, Mulliken population analysis and elastic properties have also been computed. A concurrence-test with experimental CP proves hybrid scheme to provide the best results in the present case.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 709, 30 June 2017, Pages 179-186
نویسندگان
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