First-principles study of crystal structural stability and electronic and magnetic properties in LaMn(7)O(12)
文献类型：期刊论文
| 作者 | Liu XJ ; Lv SH ; Pan E ; Meng J ; Albrecht JD |
| 刊名 | journal of physics-condensed matter
 |
| 出版日期 | 2010 |
| 卷号 | 22期号:24页码:文献编号：246001 |
| 关键词 | SITE-ORDERED PEROVSKITES CHARGE-TRANSFER WAVE METHOD TRANSITION INSULATORS EXCHANGE SPECTRA KCRF3 |
| ISSN号 | 0953-8984 |
| 通讯作者 | pan e |
| 中文摘要 | the crystal structure, electronic and magnetic properties of lamn(7)o(12) ((lamn(3+)(3)) amn(4)(3+)o(12)) are investigated by gga (lsda) and gga + u (lsda + u) (0.0 <= u <= 5.0 ev) methods. based on two experimentally refined structures (distinguished by the distortion parameter delta, namely s(i) (delta = 8.5 x 10(-5)) and s(ii) (delta = 25.0 x 10(-4))), gga and gga + u with u < 3.0 ev calculations indicate that s(i) with a small distortion is the lowest-energy crystal structure while gga + u with 3.0 <= u <= 5.0 ev calculations show that s(ii) with a larger distortion is the ground-state crystal structure. within the lsda method, s(ii) is always the ground-state structure no matter if u is considered or not. there are two independent magnetic sublattices: mn(3+) within the a site and mn(3+) within the b site. first, it is predicted that a-site mn(3+) ions are preferably afm-coupled in g-type (antiferromagnetically coupled in three directions). based on this result, four magnetic configurations (fm-a(up arrow up arrow)b(up arrow up arrow), afm1-a(up arrow up arrow)b(down arrow down arrow), afm2-a(up arrow down arrow)b(up arrow up arrow) and afm3-a(up arrow down arrow)b(up arrow down arrow)) are designed, and their total energies are calculated. our results demonstrate that afm2 and afm3 are the lowest magnetic state, respectively, for s(i) and s(ii). correspondingly, lamn(7)o(12) is metallic with no orbital ordering at afm2 for s(i) while it is an insulator with orbital ordering at afm3 for s(ii). thus, modulation of the distortion parameter delta, e.g. by chemical doping, could be employed as a new avenue to induce a magnetic phase transition and the corresponding metal-to-insulator transition in lamn(7)o(12). |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| 公开日期 | 2012-06-07 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/44016]  |
| 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 | Liu XJ,Lv SH,Pan E,et al. First-principles study of crystal structural stability and electronic and magnetic properties in LaMn(7)O(12)[J]. journal of physics-condensed matter,2010,22(24):文献编号：246001. |
| APA | Liu XJ,Lv SH,Pan E,Meng J,&Albrecht JD.(2010).First-principles study of crystal structural stability and electronic and magnetic properties in LaMn(7)O(12).journal of physics-condensed matter,22(24),文献编号：246001. |
| MLA | Liu XJ,et al."First-principles study of crystal structural stability and electronic and magnetic properties in LaMn(7)O(12)".journal of physics-condensed matter 22.24(2010):文献编号：246001. |
入库方式： OAI收割
来源：长春应用化学研究所
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