Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition

Article

关键词: MEAN-FIELD THEORY;    ELECTRONIC-STRUCTURE CALCULATIONS;    CORRECTED DENSITY FUNCTIONALS;    STRONGLY CORRELATED MATERIALS;    COULOMB INTERACTION;    BAND-STRUCTURE;    AUGER-SPECTRA;    SYSTEMS;    FE;    METALS;   

DOI  :  10.1103/PhysRevB.85.020401

来源: SCIE

【 摘 要 】

We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability of paramagnetic iron in the bcc phase. Our results for the structural phase stability and lattice dynamical properties of iron are in good agreement with experiment.

【 授权许可】

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