Studies of electronic structures and optical properties for cubic SnZrO3 and SnHfO3 under pressure

We investigate the electronic structures and optical properties of cubic SnZrO3 and SnHfO3 under different pressures based on the method of Heyd-Scuseria-Ernzerhof screened hybrid functional. The structure optimization indicates that a and E-g for both materials decrease with the increasing pressure. a of SnHfO3 is bigger than that of SnZrO3. With the increase of pressure, epsilon(1)(0 ) increases continuously, but the main peak of epsilon(2)(omega) decreases. Peaks of alpha(omega) , R(omega) , and L(omega) have blue-shift under increasing pressure. Peak of epsilon(2) (omega) for SnZrO3 is higher than that of SnHfO3. While the peak of L(omega) of SnHfO3 has higher intensity than SnZrO3.