SELF-INTERACTION-CORRECTED ELECTRONIC-STRUCTURE OF LA2CUO4

被引：48

作者：

TEMMERMAN, WM ^{[1
]}

SZOTEK, Z ^{[1
]}

WINTER, H ^{[1
]}

机构：

[1] KERNFORSCHUNGSZENTRUM KARLSRUHE GMBH,INST NUKL FESTKORPERPHYS,W-7500 KARLSRUHE 1,GERMANY

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.47.11533

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have applied the self-interaction-corrected (SIC) local-spin-density-approximation (LSDA) formalism to La2CUO4. In contrast to the local-spin-density result the self-interaction-corrected formalism yields correctly an antiferromagnetic semiconducting ground state as found experimentally. The band gap of 2.1 eV and spin magnetic moment of 0.66mu(B) Compare favorably with experimental values. The bonding properties are correctly described proving that the SIC LSDA is also capable of describing the properties that have been correctly predited within LSDA.

引用

页码：11533 / 11536

页数：4

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