Orbital magnetization and Chern number in a supercell framework: Single k-point formula
| dc.creator | Ceresoli, D. | |
| dc.creator | Resta, R. | |
| dc.date | 2007-05-25 | |
| dc.date | 2007-06-22 | |
| dc.date.accessioned | 2026-07-07T08:18:54Z | |
| dc.date.available | 2026-07-07T08:18:54Z | |
| dc.description | The key formula for computing the orbital magnetization of a crystalline system has been recently found [D. Ceresoli, T. Thonhauser, D. Vanderbilt, R. Resta, Phys. Rev. B {\bf 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 ${\bf k}$-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 2d) can be evaluated using a single Hamiltonian diagonalization. | |
| dc.description | 4 pages, 3 figures; appendix added | |
| dc.identifier | https://arxiv.org/abs/0705.3771 | |
| dc.identifier | http://arxiv.org/abs/0705.3771 | |
| dc.identifier | Phys. Rev. B 76, 012405 (2007) | |
| dc.identifier | doi:10.1103/PhysRevB.76.012405 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/134592 | |
| dc.subject | Materials Science | |
| dc.subject | Mesoscale and Nanoscale Physics | |
| dc.title | Orbital magnetization and Chern number in a supercell framework: Single k-point formula | |
| dc.type | text |