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Title: Exchange interaction function for spin-lattice coupling in bcc iron
Authors: Wang, H
Ma, PW
Woo, CH 
Issue Date: 1-Oct-2010
Source: Physical review. B, Condensed matter and materials physics, 1 Oct. 2010, v. 82, no. 14, 144304, p. 1-8
Abstract: Functional representations of the spin polarization and the exchange interaction in terms of the lattice configuration is necessary to model the dynamics of the coupled spin and lattice subsystems in large-scale atomistic simulation of magnetic materials. Data needed for this purpose have only existed in the regime of small displacements from the equilibrium perfect lattice configurations. In this paper, we report and discuss the results of our first-principles calculations for bcc iron over a wide range of lattice constants using the magnetic force theorem and the one-electron Green’s function. Despite the relatively complex functional form of the exchange interaction function for bcc iron our results show that it can be expressed as a superposition of Bethe-Slater-type curves representing interatomic exchange interaction of the 3d electrons.
Keywords: Ab initio calculations
Electron spin polarisation
Exchange interactions (electron)
Ferromagnetic materials
Ferromagnetic resonance
Green's function methods
Heisenberg model
Iron
Lattice constants
Spin Hamiltonians
Spin waves
Spin-phonon interactions
Publisher: American Physical Society
Journal: Physical review. B, Condensed matter and materials physics 
ISSN: 1098-0121
EISSN: 1550-235X
DOI: 10.1103/PhysRevB.82.144304
Rights: Physical Review B © 2010 The American Physical Society. The Journal's web site is located at http://prb.aps.org/
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