Influence of parameters U and J in the LSDA+U method on electronic structure of the perovskites LaMO3 (M = Cr,Mn,Fe,Co,Ni)

被引:118
作者
Yang, ZQ [1 ]
Huang, Z [1 ]
Ye, L [1 ]
Xie, XD [1 ]
机构
[1] Fudan Univ, Surface Phys Lab, Natl Key Lab, Shanghai 200433, Peoples R China
来源
PHYSICAL REVIEW B | 1999年 / 60卷 / 23期
关键词
D O I
10.1103/PhysRevB.60.15674
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic structures of the perovskite oxides LaMO3 (M = Cr, Mn, Fe, Co, and Ni) have been studied in the local-spin density approximation LSDA + U method with the on-site Coulomb interaction parameter U varying from 0.0 to 10.5 eV, and exchange parameter J, from 0.35 to 0.95 eV. It is found that the splitting of the occupied spin-up bands and the corresponding unoccupied spin-down bands increases almost linearly with the increase of U, while the positions of the completely empty orbitals (both spin-up and -down bands are unoccupied) are not sensitive to the value of U. These features cause the gaps of the compounds to increase first with U, and then they can increase (LaFeO3), decrease (LaCrO3 and LaMnO3) or even drop to zero (LaCoO3). The local magnetic moments increase linearly with increasing U. After considering the on-site Coulomb interaction, the binding energies for the perovskites are lowered, and decrease with the increase of U. The exchange parameter J also influences the electronic properties, though not as strongly as that of the U. A group of values of U and J parameters, which can give results closer to that given by experiments; have been found. [S0163-1829(99)00144-7].
引用
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页码:15674 / 15682
页数:9
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