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Wannier-based calculation of the orbital magnetization in crystals

M. G. Lopez, David Vanderbilt, T. Thonhauser, and Ivo Souza
Phys. Rev. B 85, 014435 – Published 31 January 2012

Abstract

We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure calculation with a coarse ab initio k-point mesh, maximally localized Wannier functions are constructed and used to interpolate the necessary k-space quantities on a fine mesh, in parallel to a previously developed formalism for the anomalous Hall conductivity [X. Wang, J. Yates, I. Souza, and D. Vanderbilt, Phys. Rev. B 74, 195118 (2006)]. We formulate our new approach in a manifestly gauge-invariant manner, expressing the orbital magnetization in terms of traces over matrices in Wannier space. Since only a few (e.g., of the order of 20) Wannier functions are typically needed to describe the occupied and partially occupied bands, these Wannier matrices are small, which makes the interpolation itself very efficient. The method has been used to calculate the orbital magnetization of bcc Fe, hcp Co, and fcc Ni. Unlike an approximate calculation based on integrating orbital currents inside atomic spheres, our results nicely reproduce the experimentally measured ordering of the orbital magnetization in these three materials.

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  • Received 8 December 2011

DOI:https://doi.org/10.1103/PhysRevB.85.014435

©2012 American Physical Society

Authors & Affiliations

M. G. Lopez1, David Vanderbilt2, T. Thonhauser1,*, and Ivo Souza3,4

  • 1Wake Forest University, Department of Physics, Winston-Salem, North Carolina 27109, USA
  • 2Department of Physics and Astronomy, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA
  • 3Centro de Física de Materiales (CSIC) and DIPC, Universidad del País Vasco, E-20018 San Sebastián, Spain
  • 4Ikerbasque, Basque Foundation for Science, E-48011 Bilbao, Spain

  • *thonhauser@wfu.edu

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Issue

Vol. 85, Iss. 1 — 1 January 2012

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