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

作　　者：刘俊 詹瑞 李丽 董会宁 

机构地区：[1]College of Mathematics and Physics,Chongqing University of Posts and Telecommunications [2]College of Communications and Information Engineering,Chongqing University of Posts and Telecommunications

出　　处：《Chinese Physics B》2011年第7期351-355,共5页中国物理B（英文版）

基　　金：Project supported by Chongqing Natural Science Foundation,China (Grant Nos.CSCT2010BB4405 and CSTC2008BB4083);the Doctoral Foundation of Chongqing University of Posts and Telecommunications,China(Grant No.A2008-63)

摘　　要：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.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.

关 键 词：half-metallic ferromagnets first-principles calculations crystal-cell magnetic moments 

分 类 号：O482.5[理学—固体物理] TB383[理学—物理]