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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)

DOI: 10.1103/PhysRevB.85.125104

Download: BibTEX

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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{"type":"article", "name":"f.körmann20123", "author":"F. Körmann and A. Dick and B. Grabowski and T. Hickel and J. Neugebauer", "title":"Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron", "journal":"Physical Review B", "volume":"85", "OPTnumber":"12", "OPTmonth":"3", "year":"2012", "OPTpages":"125104", "OPTnote":"", "OPTkey":"phase-diagram; gamma-fe", "DOI":"10.1103/PhysRevB.85.125104"}
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