4.6 Article

Magnons in real materials from density-functional theory

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PHYSICAL REVIEW B
卷 61, 期 10, 页码 R6459-R6462

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.R6459

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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 pseudo-potential plane-wave method. Calculations for iron show an excellent agreement with experiments.

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