کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1515703 1511539 2014 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio calculations of structural, electronic, optical and thermodynamic properties of alkaline earth tellurides BaxSr1−XTe
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Ab initio calculations of structural, electronic, optical and thermodynamic properties of alkaline earth tellurides BaxSr1−XTe
چکیده انگلیسی

Structural, electronic and thermodynamic properties of SrTe and BaTe compounds and their ternary mixed crystals BaxSr1−xTe in the rock-salt structure have been studied with density functional theory (DFT), whereas the optical properties have been obtained by using empirical methods such as the modified Moss relation. The exchange-correlation potential was calculated using the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) of Teter–Pade (TP). In the present work, we used the virtual-crystal approximation (VCA) to study the effect of composition (x). The calculated lattice parameters at equilibrium volume and the bulk modulus for x=0 and x=1 are in good agreement with the literature data. Furthermore, the BaxSr1−xTe alloys are found to be an indirect band gap semiconductor. In addition, we have also predicted the heat capacities (CV), the entropy(S), the internal energy (U) and the Helmholtz free energy (F) of the parent compounds SrTe and BaTe.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 75, Issue 3, March 2014, Pages 307–314
نویسندگان
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