Studies of BaZrO3 first structural and electronic principles

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  • Presentation type: Exposição de Pôster
  • Track: Química Teórica - TEO
  • Keywords: perovskites; computational simulation; Density Functional Theory;

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  • 1 IFSP

Studies of BaZrO3 first structural and electronic principles

Suellen Matias Ferreira

IFSP

Abstract

This study aims to perform a computational modeling of BaZrO3, to obtain a model that approximates the experimental results regarding the material's properties and electronics.

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