Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations
Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations
复制标题
基于第一性原理计算的几种潜在岩盐半金属铁磁体的磁性能
DOI：
10.1088/1674-1056/20/7/077101
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发表时间：
2011-07
影响因子：
1.7
通讯作者：
董会宁
中科院分区：
文献类型：
--
作者：
刘俊;詹瑞;李丽;董会宁
Several rocksalt Sr4X3N (X = O, S, Se, and Te) are predicted to be potential half-metallic ferromagnets free of transition-metal and rare-earth elements by performing the first-principles calculations. Then their magnetic properties, such as the half metallicity and the crystal-cell magnetic moments are investigated. The Sr4X3N possibly have higher Curie temperatures and have more stable half metallicity than the Sr4X3C. Their crystal-cell magnetic moments are all 1.00 μB. The crystal-cell magnetic moments and the half metallicity arise mainly from the N ions. The main mechanism is the strong covalent interaction leading to the sp2 hybridized orbitals in the Sr4X3N. Then two Sr-5s and three N-2p electrons enter into three sp2 hybridized orbitals. Among these five electrons, four electrons are paired and one is unpaired, so there are three spin-up electrons and two spin-down electrons in these sp2 hybridized orbitals.
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影响因子：
8.6
作者：
Asano, Yasuhiro;Tanaka, Yukio;Golubov, Alexander A.
通讯作者：
Golubov, Alexander A.
影响因子：
8.6
作者：
H. Leuken;R. D. Groot
通讯作者：
H. Leuken;R. D. Groot
影响因子：
4
作者：
J. Liu;Li Chen;H. Dong;R. Zheng
通讯作者：
J. Liu;Li Chen;H. Dong;R. Zheng
DOI：
10.1002/pssa.2210910102
发表时间：
1985-09
期刊：
September 16
影响因子：
--
作者：
K. Syassen
通讯作者：
K. Syassen
影响因子：
3.2
作者：
Wenhui Xie;Banggui Liu
通讯作者：
Wenhui Xie;Banggui Liu