HAL : jpa-00255108, version 1

DOI : 10.1051/jp4:1997161

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Journal de Physique IV Colloque 07, C1 (1997) C1-169-C1-172

First principles calculations of the electronic structures of magnetic compounds

Samir F. Matar 1

(1997)

Modern methods for the calculation of the band structure of magnetic materials are based on the density functional theory where the effects of exchange and correlation are treated within the local density approximation. In this framework the description of the physical properties of a large number of compounds ranging from metallic alloys to several oxide systems gives satisfactory results in a majority of cases. More specifically, properties of magnetic materials can be obtained such as the saturation magnetization (spin only and orbital moments), the magneto-volume effects E(V,M), the Fermi conctact term of the hyperfine field (HFC), the magnetocrystalline anisotropy ξ and to a certain extent the magnetic order temperatures (TC, TN). Moreover non-collinear magnetic structures can now be calculated. In this work a non-exhaustive description of the basics of the theory will be provided and followed with illustrative examples.

1 :	Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB)
	CNRS : UPR9048 – Université de Bordeaux – Ecole Nationale Supérieure de Chimie, de Biologie et de Physique

Domaine

:

Physique/Articles anciens

Mots Clés : Magnetic compounds – Electronic structure – Calcul method

jpa-00255108, version 1

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Soumis le : Mercredi 1 Janvier 1997, 08:00:00

Dernière modification le : Lundi 3 Novembre 2008, 14:11:58