Regensburg 2016 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 53: Poster II

HL 53.42: Poster

Mittwoch, 9. März 2016, 09:30–13:30, Poster A

THE INVESTIGATION OF PRESSURE EFFECT ON THE OPTICAL PROPERTIES, SPONTANEOUS POLARIZATION AND EFFECTIVE MASS OF BaHfO3: AB INITIO STUDY — •azahaf chaimae — aculté des Sciences, 4 Avenue Ibn Battouta B.P. 1014 RP, Rabat

Through first principles calculations, the optical properties, spontaneous polarization and the effective mass of the cubic perovskite BaHfO3 under pressure effect have been investigated, using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K code, in connection with the Generalized Gradient Approximation (GGA). During this study, the effect of pressure is seen on the electronic and optical properties such as: The band gap value (Eg) of the perovskite BaHfO3 is reduced and it becomes indirect instead of direct band gap as pressure increased. From the band structure we have also computed the variation of effective masse (m*) which increases to the same effect as the pressure. The results of the optical study, shows that the absorption coefficient increases and the spontaneous polarization (Ps) increases in a quasi-linear behavior as pressure increases. Our conclusion is that BaHfO3 is a piezoelectric material; also this material could be applicable in optoelectronic applications.