Competing crystal structures in La0.5Ca0.5MnO3:: Conventional charge order versus Zener polarons -: art. no. 085125

被引：28

作者：

Patterson, CH ^{[1
]}

机构：

[1] Univ Dublin Trinity Coll, Dept Phys, Dublin 2, Ireland

[2] Univ Dublin Trinity Coll, Ctr Sci Computat, Dublin 2, Ireland

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.72.085125

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Equilibrium crystal structures for La0.5Ca0.5MnO3 have been calculated using hybrid Hartree-Fock and density functional methods. Two distinct ground states with either conventional checkerboard charge ordering, in which Mn ions have formal valence 3 or 4, or Zener polaron formation, in which each Mn ion has valence 3.5, are found depending on the proportion of Hartree-Fock exchange used. These structures correspond to those identified by various experiments and they differ by small displacements of key oxygen ions.

引用

页数：5

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