GUEDDIM, A.; BOUARISSA, N.; VILLESUZANNE, Antoine

doi:10.1016/j.ijleo.2012.08.092

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GUEDDIM, A.
Department of Electronics

BOUARISSA, N.
Department of Physics

VILLESUZANNE, Antoine
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Optik. 2013, vol. 124, n° 17, p. 2670-2673

Elsevier

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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.< Réduire

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Electronic properties

High-pressure

MgO

Ab initio calculations

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