FIRST-PRINCIPLES CALCULATIONS OF THE STRUCTURAL, ELECTRONIC AND ELASTIC PROPERTIES OF SrGeO3 AND SrZrO3 CUBIC PEROVSKITES.

Abstract

The structural, electronic, elastic and thermodynamic properties of two cubic perovskites – SrGeO3 and SrZrO3 – were calculated using the first-principles methods for the pressure range from 0 to 25 GPa. Comparison of the calculated results with other literature data (whether available) yielded good agreement. Dependencies of all calculated properties – such as lattice constants, relative change of the unit cell volume, elastic constants and Debye temperature – on pressure were obtained, which enables reliable estimations of all these parameters for any value of hydrostatic pressure in the studied range.