کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1867945 1038365 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3
چکیده انگلیسی

The density functional theory (DFT) calculations of structural, elastic, electronic and optical properties of the cubic antiperovskite AsNMg3 has been reported using the pseudo-potential plane wave method (PP-PW) within the generalized gradient approximation (GGA). The equilibrium lattice, bulk modulus and its pressure derivative have been determined. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline AsNMg3 aggregate. We estimated the Debye temperature of AsNMg3 from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of AsNMg3 compound, and it still awaits experimental confirmation. Band structure, density of states and pressure coefficients of energy gaps are also given. The fundamental band gap (Γ–ΓΓ–Γ) initially increases up to 4 GPa and then decreases as a function of pressure. Furthermore, the dielectric function, optical reflectivity, refractive index, extinction coefficient, and electron energy loss are calculated for radiation up to 30 eV. The all results are compared with the available theoretical and experimental data.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 371, Issue 4, 19 November 2007, Pages 337–343
نویسندگان
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