Untitled
Language
en
Article de revue
This item was published in
Optik. 2013, vol. 124, n° 17, p. 2670-2673
Elsevier
English 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 ...Read more >
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.Read less <
English Keywords
Electronic properties
High-pressure
MgO
Ab initio calculations
Origin
Hal imported