ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Advanced Study Group Ab Initio Based Modelling (ABM)

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Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron

F. Körmann, A. Dick, B. Grabowski, T. Hickel, J. Neugebauer.

Physical Review B, 85, 125104, (2012)

A density-functional theory (DFT) based scheme to calculate effective forces for magnetic materials at finite temperatures is proposed. The approach is based on a coarse graining procedure in the magnetic configuration space. As application we calculate phonon spectra of paramagnetic bcc and fcc iron and show good agreement with experimental data.

Keyword(s): phase-diagram; gamma-fe
DOI: 10.1103/PhysRevB.85.125104
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