کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1809343 1525191 2014 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles study of the structural and electronic properties of double perovskite Ba2YTaO6 in cubic and tetragonal phases
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First principles study of the structural and electronic properties of double perovskite Ba2YTaO6 in cubic and tetragonal phases
چکیده انگلیسی

The Ba2YTaO6 double perovskite presents a transition from cubic (Fm−3m) to tetragonal structure (I4/m) at high temperature. In this work, we present a detailed study of the structural and electronic properties of the double perovskite Ba2YTaO6 in space group Fm−3m and I4/m. Calculations were made with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations. From the minimization of energy as a function of volume and the fitting of the Murnaghan equation some structural characteristics were determined as, for example, total energy, lattice parameter (a=8.50 Å in cubic phase and a=5.985 Å and c=8.576 Å in tetragonal), bulk modulus (135.6 GPa in cubic phase and 134.1 GPa in tetragonal phase) and its derivative. The study of the electronic characteristics was performed from the analysis of the electronic density of states (DOS). We find a non-metallic behavior for this with a direct band gap of approximately 3.5 eV and we found that the Ba2YTaO6 (I4/m) phase is the most stable one. © 2013 Elsevier Science. All rights reserved.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 455, 15 December 2014, Pages 18–21
نویسندگان
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