کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1562778 999597 2010 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Magnetic and electronic structures of Ba2MnMoO6 from first-principles calculations
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Magnetic and electronic structures of Ba2MnMoO6 from first-principles calculations
چکیده انگلیسی
The magnetic and electronic properties of Ba2MnMoO6 are investigated by using the full-potential linearized augmented plane-wave method, with both generalized gradient approximations (GGA) and GGA + U approaches. The calculated results indicate that parameter U plays a vital role in the electronic structure characterization. The ground state is found to be antiferromagnetic and insulating. In terms of the Heisenberg model, the nearest-neighbor and the next-nearest-neighbor magnetic interaction parameters are determined to be J1 = −1.17 meV and J2 = −0.87 meV. The valence states of Mn and Mo are suggested to be divalent and hexavalent respectively, in agreement with the experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 49, Issue 2, August 2010, Pages 266-269
نویسندگان
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