[Sans titre]
| hal.structure.identifier | Department of Electronics | |
| dc.contributor.author | GUEDDIM, A. | |
| hal.structure.identifier | Department of Physics | |
| dc.contributor.author | BOUARISSA, N. | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | VILLESUZANNE, Antoine | |
| dc.date.issued | 2013 | |
| dc.identifier.issn | 0030-4026 | |
| dc.description.abstractEn | We have studied the high-pressure behavior of the electronic properties of periclase (MgO) using ab initio total energy calculations within the full-potential linearized augmented plane wave method in the framework of the density functional theory. We predict that at zero pressure MgO in the rocksalt structure is a semiconductor with a direct band gap of 5.35 eV We show that the material remains a direct band gap semiconductor under pressures up to 100 GPa. We report the pressure coefficients and deformation potentials of the three transitions Γ-Γ, Γ-X and Γ-L for the material in question. We also find that the valence band width increases monotonically with increasing pressure suggesting that the rocksalt MgO becomes less ionic under pressure. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Electronic properties | |
| dc.subject.en | High-pressure | |
| dc.subject.en | MgO | |
| dc.subject.en | Ab initio calculations | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.ijleo.2012.08.092 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Optik | |
| bordeaux.page | 2670-2673 | |
| bordeaux.volume | 124 | |
| bordeaux.issue | 17 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00860463 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00860463v1 | |
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