Electronic structure calculations in a uniform magnetic field using periodic supercells

Journal Article · Mon Oct 01 00:00:00 EDT 2007 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2007.05.022· OSTI ID:21028272

Lee, Eunseok ^[1]; Cai, Wei ^[1]; Galli, Giulia A ^[2]

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1. Department of Mechanical Engineering, Stanford University, CA 94305-4040 (United States)
2. Department of Chemistry, University of California, Davis, CA 95616 (United States)

We have recently presented a method that allows one to use periodic supercells in ab initio electronic structure calculations in the presence of a finite magnetic field [Phys. Rev. Lett. 92 (2004) 186402]. This method retains the simplicity and efficiency of plane-wave basis sets and Fourier transforms. The original formulation was developed for cubic cell and for the k = (0, 0, 0) point of the supercell Brillouin zone, and here we extend the formalism to arbitrarily tilted supercells and to the case of non-zero k-points. Implementation details are discussed, together with numerical benchmarks. Finally, first principles calculations of magnetic band structures are presented.

• OSTI ID: 21028272
• Journal Information: Journal of Computational Physics, Vol. 226, Issue 2; Other Information: DOI: 10.1016/j.jcp.2007.05.022; PII: S0021-9991(07)00235-5; Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BOUNDARY CONDITIONS
BRILLOUIN ZONES
ELECTRONIC STRUCTURE
FOURIER TRANSFORMATION
MAGNETIC FIELDS
PERIODICITY
WAVE PROPAGATION