中国物理B ›› 2011, Vol. 20 ›› Issue (7): 77101-077101.doi: 10.1088/1674-1056/20/7/077101

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

詹瑞1, 刘俊2, 李丽2, 董会宁2   

  1. (1)College of Communications and Information Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, China; (2)College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
  • 收稿日期:2011-01-04 修回日期:2011-03-28 出版日期:2011-07-15 发布日期:2011-07-15

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

Liu Jun(刘俊)a)† , Zhan Rui(詹瑞) b), Li Li(李丽)a), and Dong Hui-Ning(董会宁)a)   

  1. a 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
  • Received:2011-01-04 Revised:2011-03-28 Online:2011-07-15 Published:2011-07-15

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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.

关键词: half-metallic ferromagnets, first-principles calculations, crystal-cell magnetic moments

Abstract: 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.

Key words: half-metallic ferromagnets, first-principles calculations, crystal-cell magnetic moments

中图分类号:  (Methods of electronic structure calculations)

  • 71.15.-m
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.-b (Electron density of states and band structure of crystalline solids)