Magnetic and electronic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 by first-principles density functional calculation
文献类型：期刊论文
| 作者 | Xiang HP ; Liu XJ ; Zhao EJ ; Meng J ; Wu ZJ |
| 刊名 | inorganic chemistry
 |
| 出版日期 | 2007 |
| 卷号 | 46期号:23页码:9575-9583 |
| 关键词 | HIGH-PRESSURE SYNTHESIS HIGH-DIELECTRIC-CONSTANT VALENCE DEGENERACY PEROVSKITES OXIDE MAGNETORESISTANCE CACU3MN4O12 |
| ISSN号 | 0020-1669 |
| 通讯作者 | wu zj |
| 中文摘要 | the electronic and magnetic properties of cacu3cr4o12 and cacu3cr2sb2o12 are investigated by the use of the full-potential linearized augumented plane wave (fplapw) method. the calculated results indicate that cacu3- cr4o12 is a ferrimagnetic and half-metallic compound, in good agreement with previous theoretical studies. cacu3- cr2sb2o12 is a ferrimagnetic semiconductor with a small gap of 0.136 ev. in both compounds, because cr4+ 3d (d(2)) and cr3+ 3d (d(3)) orbitals are less than half filled, the coupling between cr-cu is antiferromagnetic, whereas that between cu-cu and cr-cr is ferromagnetic. the total net spin moment is 5.0 and 3.0 mu(b) for cacu3cr4o12 and cacu3cr2sb2o12, respectively. in cacu3cr4o12, the 3d electrons of cr4+ are delocalized, which strengthens the cr-cr ferromagnetic coupling. for cacu3cr2sb2o12, the doping of nonmagnetic ion sb5+ reduces the cr-cr ferromagnetic coupling, and the half-filled cr3+ t(2g) (t(2g)(3)) makes the chromium 3d electrons localized. in addition, the ordering arrangement of the octahedral chromium and antimony ions also prevents the delocalization of electrons. hence, cacu3cr2sb2o12 shows insulating behavior, in agreement with the experimental observation. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000250732000015 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/13343]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Xiang HP,Liu XJ,Zhao EJ,et al. Magnetic and electronic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 by first-principles density functional calculation[J]. inorganic chemistry,2007,46(23):9575-9583. |
| APA | Xiang HP,Liu XJ,Zhao EJ,Meng J,&Wu ZJ.(2007).Magnetic and electronic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 by first-principles density functional calculation.inorganic chemistry,46(23),9575-9583. |
| MLA | Xiang HP,et al."Magnetic and electronic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 by first-principles density functional calculation".inorganic chemistry 46.23(2007):9575-9583. |
入库方式： OAI收割
来源：长春应用化学研究所
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