UNRESTRICTED HARTREE-FOCK APPROACH TO THE INSULATING BEHAVIOR OF ANTIFERROMAGNETIC CACUO2

被引：15

作者：

MASSIDDA, S

POSTERNAK, M

BALDERESCHI, A

机构：

[1] PHB ECUBLENS, INST ROMAND RECH NUMER PHYS MAT, CH-1015 LAUSANNE, SWITZERLAND

[2] PHB ECUBLENS, ECOLE POLYTECH FED, INST PHYS APPL, CH-1015 LAUSANNE, SWITZERLAND

来源：

PHYSICAL REVIEW B | 1992年 / 46卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.46.11705

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ground-state properties of CaCuO2, a parent compound of the high T(c) superconductors, axe calculated ab initio using a LAPW spin-unrestricted Hartree-Fock (UHF) scheme. While CaCuO2 is a metal within the local-spin density approximation, UHF retains the essential nonlocality of exchange, and predicts a wide gap insulator with an antiferromagnetic moment mu almost-equal-to 0.8 mu(B). Results for hypothetical ferromagnetic CaCuO2 indicate that the insulating character does not depend on the magnetic ordering. The shortcomings of UHF axe corrected in part with a simple diagonal-screening model.

引用

页码：11705 / 11708

页数：4

共 27 条

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