کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5441650 1398269 2017 25 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Investigation on structural, electronic and magnetic properties of perovskites SrMO3 (M = Mn and Co) via GGA and GGA + U methods
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Investigation on structural, electronic and magnetic properties of perovskites SrMO3 (M = Mn and Co) via GGA and GGA + U methods
چکیده انگلیسی
In this study, two transition-metal perovskites SrMO3 (M = Mn and Co) of interest were studied. Their structural, electronic and magnetic properties were investigated via the full-potential linear muffin-tin orbital (FP-LMTO) method within a generalized gradient approximation (GGA) and GGA + U in the framework of the density functional theory (DFT). At room temperature, both compounds of SrMnO3 and SrCoO3 crystallize in a cubic structure, with space group of Pm3¯m (no. 221) in a single phase, having the lattice constants of a = 3.806 Å and a = 3.740 Å, respectively. The calculated results are in good agreement with the experimental results. DFT calculations reveal strong hybridization between Mn (3d) and Co (3d) and the O (2p) orbitals, and the conduction bands were found to be raised from the hybridized M (3d)-O (2p) orbitals. The spin magnetic moments were systemically calculated based on double-exchange interaction M4+-O-M3+ in SrMO3.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Science: Advanced Materials and Devices - Volume 2, Issue 1, March 2017, Pages 115-122
نویسندگان
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