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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
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 290â291, Part 1, April 2005, Pages 349-352
Journal: Journal of Magnetism and Magnetic Materials - Volumes 290â291, Part 1, April 2005, Pages 349-352
نویسندگان
V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J.E. Arias,