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Phys. Rev. B 61, R6459–R6462 (2000)

Magnons in real materials from density-functional theory

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Ralph Gebauer
CECAM–Centre Européen de Calcul Atomique et Moléculaire, ENSL, 46 Allée d’Italie, F-69364 Lyon Cedex 07, France

Stefano Baroni*
INFM–Istituto Nazionale di Fisica della Materia, and SISSA–Scuola Internazionale Superiore di Studi Avanzati, via Beirut 2/4, I-34014 Trieste, Italy

Received 14 July 1999; revised 11 January 2000; published in the issue dated 1 March 2000

We present an implementation of the adiabatic spin-wave dynamics of Niu and Kleinman. This technique allows to decouple the spin and charge excitations of a many-electron system using a generalization of the adiabatic approximation. The only input for the spin-wave equations of motion are the energies and Berry curvatures of many-electron states describing frozen spin spirals. The latter are computed using a technique based on constrained density-functional theory, within the local spin-density approximation and the pseudopotential plane-wave method. Calculations for iron show an excellent agreement with experiments.

© 2000 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.61.R6459
DOI:
10.1103/PhysRevB.61.R6459
PACS:
75.30.Fv, 71.15.Mb, 75.40.Gb, 75.50.Bb

*Author to whom correspondence should be addressed. Electronic address: baroni@sissa.it