Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/26812
Title: Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
Authors: Belozerov, A. S.
Leonov, I.
Anisimov, V. I.
Issue Date: 2013
Citation: Belozerov A. S. Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations / A. S. Belozerov, I. Leonov, V. I. Anisimov // Physical Review B - Condensed Matter and Materials Physics. — 2013. — Vol. 87. — № 12.
Abstract: 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 α 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. © 2013 American Physical Society.
URI: http://hdl.handle.net/10995/26812
SCOPUS ID: 84875701645
WOS ID: 000316670600003
PURE ID: 914824
ISSN: 1098-0121
1550-235X
DOI: 10.1103/PhysRevB.87.125138
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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