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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Published inChinese physics B Vol. 20; no. 7; pp. 351 - 355
Main Author 刘俊 詹瑞 李丽 董会宁
Format Journal Article
LanguageEnglish
Published 01.07.2011
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
Online AccessGet full text
ISSN1674-1056
2058-3834
DOI10.1088/1674-1056/20/7/077101

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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.
Bibliography: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.
Liu Jun, Zhan Rui, Li Li, Dong Hui-Ninga） College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China b） College of Communications and Information Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
half-metallic ferromagnets, first-principles calculations, crystal-cell magnetic moments
11-5639/O4
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/7/077101