First-principles computation of the Born effective charges and their band-by-band decomposition
| dc.creator | Ghosez, Ph. | |
| dc.creator | Gonze, X. | |
| dc.date | 1998-05-01 | |
| dc.date.accessioned | 2026-07-07T03:10:26Z | |
| dc.date.available | 2026-07-07T03:10:26Z | |
| dc.description | The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles by different techniques. Its band-by-band decomposition appeared recently as a powerful tool for the microscopic characterisation of the bonding in solids. We describe the connections between the different expressions used for the computation of Z*, and analyze the possible associated band-by-band decompositions. We show that unlike for the full Z*, the different band-by-band values are not equal, and emphasize that one of them has an interesting physical meaning. | |
| dc.description | 11 pages, 1 table, LaTeX | |
| dc.identifier | https://arxiv.org/abs/cond-mat/9805012 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/9805012 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/28237 | |
| dc.subject | Condensed Matter | |
| dc.title | First-principles computation of the Born effective charges and their band-by-band decomposition | |
| dc.type | text |