کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5490229 1524779 2017 31 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles study of the electronic structure and magnetic properties of YFeO3 oxide
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First principles study of the electronic structure and magnetic properties of YFeO3 oxide
چکیده انگلیسی
The electronic structure and the magnetic properties of the multiferroic YFeO3 perovskite are investigated using two different first principles methods based on the Density Functional Theory with the so-called Hubbard correction. The results obtained with both the Projector Augmented Wave method implemented into the Vienna Ab inito Simulation Package and the Full-potential Linearized Augmented Plane Wave method implemented into FLEUR are compared to investigate the impact of the use of large Hubbard parameter UFe values allowing to get a reasonable bandgap. It is shown that both approaches lead to very similar results as long as the majority spin Fe d states remain hybridized with the O p states; this being the case up to UFe values around 4 eV. For larger UFe values, when the majority spin Fe d states are strongly localized and weakly hybridized with the O states, different crystal field splittings behaviors are obtained leading us to the conclusion that such large UFe values should be use with care. In addition, including the Spin-Orbit coupling contribution, the weakly canted antiferromagnetic structure is investigated and it is shown that the canting decreases when UFe is increased. Finally, the comparison with a method, taking the self-energy of the electrons (the GW approximation) into account, shows that even using small UFe values results in large distortion of the occupied part of the band structure for this particular system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 442, 15 November 2017, Pages 255-264
نویسندگان
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