Orbital and charge ordering in Pr1-xCaxMnO3 (x=0 and 0.5) from the ab initio calculations

被引:79
作者
Anisimov, VI [1 ]
Elfimov, IS [1 ]
Korotin, MA [1 ]
Terakura, K [1 ]
机构
[1] NATL INST ADV INTERDISCIPLINARY RES, JOINT RES CTR ATOM TECHNOL, TSUKUBA, IBARAKI 305, JAPAN
关键词
D O I
10.1103/PhysRevB.55.15494
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic structure of the doped manganites Pr1-xCaxMnO3 was calculated by the LSDA + U method which takes into account the local Coulomb interaction between d electrons of transition-metal ions. In contrast to the standard local-spin-density approximation, no Jahn-Teller lattice distortions are needed to reproduce the experimentally observed orbital ordering in the undoped PrMnO3. The correct ground state, a charge and orbital ordered antiferromagnetic insulator, was obtained for Pr1/2Ca1/2MnO3. The results are in a good agreement with the neutron-diffraction data.
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页码:15494 / 15499
页数:6
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