Lattice dynamics of neodymium: Influence of 4 f electron correlations

Article

关键词: RARE-EARTH-METALS;    MEAN-FIELD THEORY;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    ELASTIC-CONSTANTS;    HIGH-TEMPERATURES;    BASIS-SET;    DENSITY;    SYSTEMS;    DIMENSIONS;   

DOI  :  10.1103/PhysRevB.94.014303

来源: SCIE

【 摘 要 】

Incorporation of strong electron correlations into the density functional theory (DFT) for the electronic structure calculations of light lanthanides leads to a modification of interatomic forces and consequently the lattice dynamics. Using first-principles theory we demonstrate the substantial influence of the 4f electron correlations on the phonon dispersion relations of Nd. The calculations are verified by an inelastic x-ray scattering experiment performed on a single-crystalline Nd(0001) film. We show that very good agreement between the calculated and measured data is achieved when electron-electron interactions are treated by the DFT+U approach.

【 授权许可】

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