کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5447602 | 1511504 | 2017 | 22 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Topological phase, structural, electronic, thermodynamic and optical properties of XPtSb (X=Lu, Sc) compounds
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic, thermodynamic and optical properties of XPtSb (X=Lu, Sc) half Heusler compounds are studied based on density functional theory. The calculations are carried out in the presence of spin orbit interaction. The exchange correlation part of total energy is calculated within local density approximation, generalized gradient approximation, Engel-Vosco generalized gradient approximation and modified Becke and Johnson exchange potential with the correlation potential of the generalized gradient approximation. The effect of pressure on the electron density of states and linear coefficient of the electronic specific heat is studied. Using the band structure calculations at different pressures, the band inversion strength and topological phase transition of these compounds are investigated. Some thermodynamic properties of XPtSb compounds by different thermal models using the non-equilibrium Gibbs function are studied and compared with experiment. Furthermore the effect of pressure on dielectric function of XPtSb (X=Lu, Sc) compounds is investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 102, March 2017, Pages 121-129
Journal: Journal of Physics and Chemistry of Solids - Volume 102, March 2017, Pages 121-129
نویسندگان
Mitra Narimani, Zahra Nourbakhsh,