Strontium Titanate Perovskite SrTiO3 as a Promising Ideal Material for MEMS Applications: First-principles FP-LMTO + LSDA Study

Abstract

Strontium titanate perovskite oxide materials offer a number of advantages in micro-electromechanical systems (MEMS) due to the micro-structural, electronic, magnetic and mechanical properties. In this paper, we report theoretical study on structural, electronic, magnetic and mechanical properties of strontium titanate perovskite oxide SrTiO₃. This material selected as energetic substrate primarily for its dimensional stability that is relatively insensitive to environment conditions. The calculations performed using the first-principles full-potential linear muffin-tin orbital (FP-LMTO) method, under the local spin density approximation (LSDA) and plus the on-site Coulomb interaction (LSDA+U) scheme. The analysis of densities of states, exchange interactions and magnetic moments reveals that SrTiO₃ exhibits a semiconductor character with an energy gap of Eg = 2.68 eV, in excellent agreement with the previous experimental results.