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- 자료유형
- 학술대회자료
- 저자정보
- 발행연도
- 2021.7
- 수록면
- 142 - 142 (1page)
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Density-functional theory calculations are performed to investigate symmetry effects on magnetocrystalline anisotropy (MCA) of Co. Both bulk and films in the hcp and fcc phases are considered. Within the framework of second-order perturbation theory<sup>[1]</sup>, MCA energy can be decomposed into spin channels, i.e., the spin-conserved ↑↑ and ↓↓, and the spin-flip ↑↓ and ↓↑ terms. Here, the first spin (↑ or ↓) symbol represents an occupied state, while the second spin (↑ or ↓) one does an unoccupied state. For example, ↑↓ represents the coupling between an occupied ↑ state and an unoccupied ↓ state. The spin-channel decomposed MCAs of hcp and fcc Co in bulk are presented in Fig. 1. Generally, each spin channel contribution behaves in a quite similar way for both hcp and fcc Co. However, the net MCAs are quite different, 15.61 µeV/atom of hcp Co and 0.53 µeV/atom of fcc Co, whose reason should be revealed. In both hcp and fcc Co, the majority spin(↑) bands are almost completely filled so that the negligible unoccupied ↑ states cannot play a domi ... 전체 초록 보기
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