Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations

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...

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Bibliographic Details
Published in:Chinese physics B 2011-07, Vol.20 (7), p.351-355
Main Author: 刘俊 詹瑞 李丽 董会宁
Format: Article
Language:English
Subjects:
Covalence
Ferromagnetism
Magnetic moment
Magnetic properties
Mathematical analysis
Metallicity
Orbitals
Rare earth metals
体细胞
半金属铁磁体
岩盐
杂化轨道
磁学性质
稀土元素
第一性原理计算
金属性
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Summary: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.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/7/077101