Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/13256
Title: Antiferromagnetic exchange interactions from hybrid density functional theory
Author: Martin, Richard L.
Illas i Riera, Francesc
Keywords: Materials
Propietats magnètiques
Interaccions electromagnètiques
Teoria del funcional de densitat
Magnetic properties and materials
Electromagnetic interactions
Density functional theory
Issue Date: 1997
Publisher: American Physical Society
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.
Note: Reproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.79.1539
It is part of: Physical Review Letters, 1997, vol. 79, núm. 8, p. 1539-1542
URI: http://hdl.handle.net/2445/13256
ISSN: 0031-9007
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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