本文利用密度泛函对LaMnO3的电子结构进行了计算.结果表明,LaMnO3反铁磁绝缘基态的形成主要依赖于Jahn-Teller畸变而不是电子强关联,但电子强关联效应对LaMnO3电子结构的影响巨大.为了获得正确的结果,本文计算时考虑了适当的电子强关联修正.通过分析比较,表明在位的库仑能U取3.5eV是一个合理的选择.
参考文献
| [1] | Pimenov A;Loidl A;Gehrke K;Moshnyaga V;Samwer K .Negative refraction observed in a metallic ferromagnet in the gigahertz frequency range[J].Physical review letters,2007(19):7401-1-7401-4-0. |
| [2] | Sawada H.;Terakura K.;Hamada N.;Morikawa Y. .JAHN-TELLER DISTORTION AND MAGNETIC STRUCTURES IN LAMNO3[J].Physical Review.B.Condensed Matter,1997(19):12154-12160. |
| [3] | K. Schwarz;P. Blaha;G. K. H. Madsen .Electronic structure calculations of solids using the WIEN2k package for material sciences[J].Computer physics communications,2002(1/2):71-76. |
| [4] | Huang Q.;Lynn JW.;Erwin RW.;Borchers JA.;Peng JL.;Greene RL.;Santoro A. .STRUCTURE AND MAGNETIC ORDER IN UNDOPED LANTHANUM MANGANITE[J].Physical Review.B.Condensed Matter,1997(22):14987-14999. |
| [5] | Madsen GKH;Novak P .Charge order in magnetite. An LDA+U study[J].EPL,2005(5):777-783. |
| [6] | Geng T;Zhuang SL .Density functional calculation of effective Coulomb interaction in La1-xCaMnO3[J].Physics Letters, A,2008(4):533-536. |
| [7] | Dagotto E.;Moreo A.;Hotta T. .Colossal magnetoresistant materials: The key role of phase separation [Review][J].Physics Reports: A Review Section of Physics Letters (Section C),2001(1/3):1-153. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%