Orbital magnetization and Chern number in a supercell framework: Single k-point formula (Articolo in rivista)

Type
Label
  • Orbital magnetization and Chern number in a supercell framework: Single k-point formula (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Ceresoli, D; Resta, R (2007)
    Orbital magnetization and Chern number in a supercell framework: Single k-point formula
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ceresoli, D; Resta, R (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 76 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • SISSA, I-34014 Trieste, Italy; Ist Nazl Fis Nucl, Democritos Natl Simulat Ctr, CNR, I-34014 Trieste, Italy; Univ Trieste, Dipartimento Fis Teor, I-34014 Trieste, Italy (literal)
Titolo
  • Orbital magnetization and Chern number in a supercell framework: Single k-point formula (literal)
Abstract
  • The key formula for computing the orbital magnetization of a crystalline system has been recently found [D. Ceresoli , Phys. Rev. B 74, 024408 (2006)]: it is given in terms of a Brillouin-zone integral, which is discretized on a reciprocal-space mesh for numerical implementation. We find here the single k-point limit, useful for large enough supercells, and particularly in the framework of Car-Parrinello simulations for noncrystalline systems. We validate our formula on the test case of a crystalline system, where the supercell is chosen as a large multiple of the elementary cell. We also show that-somewhat counterintuitively-even the Chern number (in two dimensions) can be evaluated using a single Hamiltonian diagonalization. (literal)
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