Files

125949.pdf (136.29 KB)

Document type

Article

Version

Published version

Publication date

1997

All rights reserved

Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/13256

Antiferromagnetic exchange interactions from hybrid density functional theory

Journal Title

Authors

Director/Tutor

Journal ISSN

Volume Title

Related resource

http://dx.doi.org/10.1103/PhysRevLett.79.1539

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

Materials, Propietats magnètiques, Interaccions electromagnètiques, Teoria del funcional de densitat

Subject (English)

Magnetic properties and materials, Electromagnetic interactions, Density functional theory

Citation

Collections

Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

MARTIN, Richard L. and ILLAS I RIERA, Francesc. Antiferromagnetic exchange interactions from hybrid density functional theory. Physical Review Letters. 1997. Vol. 79, num. 8, pags. 1539-1542. ISSN 0031-9007. [consulted: 18 of June of 2026]. Available at: https://hdl.handle.net/2445/13256

Export metadata

JSON - METS

Share record