کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1812055 1025607 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles investigation of magnesium antimonite semiconductor compound in two different phases under hydrostatic pressure
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First principles investigation of magnesium antimonite semiconductor compound in two different phases under hydrostatic pressure
چکیده انگلیسی

We investigate the electronic and the structural properties of Mg3Sb2 in cubic and hexagonal phases using the full potential-linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. The effects of hydrostatic pressure on band gap, bandwidths of bands under Fermi energy labeled by B1 and B2 from the top, the energy gap between B1 and B2 (anti-symmetry gap) and also effective masses of electrons and holes are studied using optimized lattice parameters. We observe that the hydrostatic pressure decreases the band gap and the anti-symmetry gap while it increases the bandwidths of all bands below the Fermi energy. The effective masses of electrons and holes for the hexagonal phase depend on pressure in the Γ→Λ direction. In the cubic phase the effective mass of electrons is independent of pressure and the effective mass of holes depend on the pressure in the Γ→N direction.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 17, 1 September 2011, Pages 3149–3153
نویسندگان
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