Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

Abstract

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.

Keywords

ParamagnetismCondensed matter physicsGranularityDensity functional theoryPhononPhysicsMaterials scienceSpectral lineQuantum mechanicsComputer science

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Publication Info

Year: 2012
Type: article
Volume: 85
Issue: 12
Citations: 169
Access: Closed

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APA Style

                            
                                
                                    Fritz Körmann, 
                                
                                    A. Dick, 
                                
                                    Blazej Grabowski
                                
                                et al.
                            
                            (2012). 
                            Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. 
                            Physical Review B
                            , 85
                            (12)
                            .
                            https://doi.org/10.1103/physrevb.85.125104
                        

Identifiers

DOI: 10.1103/physrevb.85.125104