Antiferromagnetic exchange interactions from hybrid density functional theory

被引：268

作者：

Martin, RL ^{[1
]}

Illas, F ^{[1
]}

机构：

[1] UNIV BARCELONA, DEPT QUIM FIS, E-08028 BARCELONA, SPAIN

来源：

PHYSICAL REVIEW LETTERS | 1997年 / 79卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.79.1539

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A hybrid theory which combines the full nonlocal ''exact'' exchange interaction with the local spin-density approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment-is found for the magnitude of the coupling constant in La2CuO4, KNiF3, and K2NiF4. The magnitude of the unpaired spin population on the metal site is in excellent agreement with experiment for La2CuO4.

引用

页码：1539 / 1542

页数：4

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