A. Gueddima, N. Bouarissa b,c,∗, A. Villesuzanne d
a Department of Electronics, University of Djelfa, 17000 Djelfa, Algeria
b Department of Physics, College of Science and Arts, Najran University, Najran, P.O. Box 1988, Saudi Arabia
c Centre for Advanced Materials and Nano-Research (CAMNR), Najran University, Najran 11001, Saudi Arabia
d ICMCB-CNRS, University of Bordeaux 1, 87 Av. Dr. A. Schweitzer, 33608 Pessac Cedex, France
Abstract:
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 functionaltheory.We predictthat 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 – , –X and –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.
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