Journal
PHYSICAL REVIEW B
Volume 85, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.125104
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Funding
- US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- Deutsche Forschungsgemeinschaft [SFB 761]
- Interdisciplinary Centre for Materials Simulation (ICAMS)
- ThyssenKrupp AG
- Bayer MaterialScience AG
- Salzgitter Mannesmann Forschung GmbH
- Robert Bosch GmbH
- Benteler Stahl/Rohr GmbH
- Bayer Technology Services GmbH
- state of North-Rhine Westphalia
- European Commission
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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.
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