Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations

Article

关键词: MEAN-FIELD THEORY;    AB-INITIO CALCULATIONS;    ELECTRONIC-STRUCTURE;    CORRELATED SYSTEMS;    INFINITE DIMENSIONS;    BAND-STRUCTURE;    LDA++ APPROACH;    NI;    DENSITY;    METAL;   

DOI  :  10.1103/PhysRevB.87.125138

来源: SCIE

【 摘 要 】

We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationally invariant Coulomb interaction. The proposed approach is employed to compute the electronic and magnetic properties of paramagnetic alpha iron and nickel. The obtained Curie temperatures agree well with experiment. Our results indicate that the magnetic transition temperature is significantly overestimated by using the density-density type of Coulomb interaction. DOI: 10.1103/PhysRevB.87.125138

【 授权许可】

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