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Physical Review B - Condensed Matter and Materials PhysicsVolume 87, Issue 12, 25 March 2013, Article number 125138

Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations(Article)(Open Access)

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  • aInstitute of Metal Physics, Russian Academy of Sciences, 620990 Yekaterinburg, Russian Federation
  • bUral Federal University, 620990 Yekaterinburg, Russian Federation
  • cCenter for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany

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.

  • ISSN: 10980121
  • CODEN: PRBMD
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1103/PhysRevB.87.125138
  • Document Type: Article

  Belozerov, A.S.; Institute of Metal Physics, Russian Academy of Sciences, Russian Federation
© Copyright 2013 Elsevier B.V., All rights reserved.

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