Antiferromagnetic exchange interactions from hybrid density functional theory

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Title:	Antiferromagnetic exchange interactions from hybrid density functional theory
Author:	Martin, Richard L.; Illas i Riera, Francesc
Other authors:	Universitat de Barcelona
Abstract:	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.
Subject(s):	-Materials -Propietats magnètiques -Interaccions electromagnètiques -Teoria del funcional de densitat -Magnetic properties and materials -Electromagnetic interactions -Density functional theory
Rights:	(c) American Physical Society, 1997
Document type:	Article Article - Published version
Published by:	American Physical Society
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