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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/50927
Title: Wannier-based calculation of the orbital magnetization in crystals
Authors: López, M. G.; Vanderbilt, David; Thonhauser, T.; Souza, Ivo
Issue Date: 2012
Publisher: American Physical Society
Citation: Physical Review B 85(1): 014435 (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. 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. 2012 American Physical Society.
Publisher version (URL): http://dx.doi.org/10.1103/PhysRevB.85.014435
URI: http://hdl.handle.net/10261/50927
DOI: 10.1103/PhysRevB.85.014435
Identifiers: doi: 10.1103/PhysRevB.85.014435
issn: 1098-0121
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