Performance of the τ-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators

被引：50

作者：

Ciofini, I

Illas, F

Adamo, C

机构：

[1] Ecole Natl Super Chim Paris, Lab Electrochim & Chim Analyt, UMR 7575, CNRS ENSCP, F-75231 Paris 05, France

[2] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[3] Univ Barcelona, Ctr Especial Rec Quim Teor, E-08028 Barcelona, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 08期

关键词：

D O I：

10.1063/1.1642592

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The performance of some kinetic energy density (tau) dependent functionals in predicting the effective Heisenberg exchange has been explored using the KNiF3 and K2NiF4 insulators as case examples. Our results show that this new generation of functionals represents an important improvement with respect to the current local and gradient corrected functionals yielding a semi-quantitative description of the antiferromagnetic coupling without the need of hybrid approaches thus avoiding the calculation of exact, Hartree-Fock exchange. This feature opens a wide field of application especially in solid state. (C) 2004 American Institute of Physics.

引用

页码：3811 / 3816

页数：6

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