کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9834313 1524908 2005 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Bandstructure study of magnetic and orbital order in BaCoO3
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Bandstructure study of magnetic and orbital order in BaCoO3
چکیده انگلیسی
Ab initio calculations were performed in the quasi-one-dimensional BaCoO3 using the FP-APW+lo method as implemented in the WIEN2k package utilizing the LDA+U approach. Several magnetic configurations were studied, exploring different intra- and inter-chain couplings. The most stable configuration is the ferromagnetic low-spin state. The electronic structure of the Co4+ ion (t2g5) has an orbital degree of freedom. When an “alternating-orbital” ordering is allowed along the Co chains, the energy of the system is drastically reduced, whereas the magnetic order is a secondary effect. This orbital ordered state reproduces the experimentally found semiconducting behaviour, which is analysed studying the bandstructure of the material.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volumes 290–291, Part 1, April 2005, Pages 349-352
نویسندگان
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