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 in | Chinese physics B Vol. 20; no. 7; pp. 351 - 355 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.07.2011
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/20/7/077101 |
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| 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. |
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| AbstractList | 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 Delta *mB. 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. |
| Author | 刘俊 詹瑞 李丽 董会宁 |
| AuthorAffiliation | College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China College of Communications and Information Engineering,Chongqing University of Posts and Telecommunications, Chongqing 400065, China |
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| CitedBy_id | crossref_primary_10_1088_1674_1056_21_3_036301 crossref_primary_10_1016_j_intermet_2017_04_011 crossref_primary_10_1016_j_spmi_2014_06_018 crossref_primary_10_1142_S2010324722500278 crossref_primary_10_1007_s10948_022_06436_w crossref_primary_10_1016_j_jmmm_2015_08_104 crossref_primary_10_7498_aps_61_147304 crossref_primary_10_1007_s10948_017_4461_2 crossref_primary_10_1088_1674_1056_22_5_057305 |
| Cites_doi | 10.1002/1521-3749(200206)628:5<1192::AID-ZAAC1192>3.0.CO;2-U 10.1103/PhysRevLett.74.1171 10.1103/PhysRevLett.50.2024 10.1002/pssa.2210910102 10.1063/1.3242013 10.1103/PhysRevB.32.4066 10.1063/1.121830 10.1103/PhysRevLett.102.076601 10.1103/PhysRevLett.93.227202 10.1007/BF01333861 10.1103/PhysRev.25.333 10.1103/PhysRevLett.97.097201 10.1063/1.1780607 10.1103/PhysRevLett.103.237203 10.1088/1674-1056/19/3/037103 10.1016/j.phpro.2009.11.083 10.1016/S0025-5408(97)00138-4 10.1103/PhysRevLett.98.107002 10.1016/j.crhy.2005.10.008 10.1016/S0022-4596(03)00231-7 10.1063/1.2841848 |
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| DocumentTitleAlternate | Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations |
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| Notes | 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 |
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| References | 11 22 23 13 15 16 17 18 19 Liu J (12) 2010; 19 Burgers W G (14) 1993; 80 1 Liu J (4) 2010; 19 Wan X G (10) 2005; 95 2 3 5 Asano Y (9) 2007; 98 6 7 8 20 21 |
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| Snippet | 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... 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... |
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| SubjectTerms | 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 |
| Title | Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations |
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