کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8164213 | 1525670 | 2018 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
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چکیده انگلیسی
A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica C: Superconductivity and its Applications - Volume 544, 15 January 2018, Pages 18-21
Journal: Physica C: Superconductivity and its Applications - Volume 544, 15 January 2018, Pages 18-21
نویسندگان
Y. Bourourou, S. Amari, I.E. Yahiaoui, B. Bouhafs,