Study of the BaTiO3 electronic structure using the maximum entropy method and density functional theory calculations

Igor B. Catellani, Guilherme M. Santos, Julio C. Pastoril, B. F. Oliveira, Ivair. A. Santos, Luis. F. Cótica, R. Guo & Amar. S. Bhalla

Integrated Ferroelectrics – Volume 174 – Issue 1, Páginas: 104-110, Doi: 10.1080/10584587.2016.1192926

This study presents and discusses the use of a specific methodology combining experimental and theoretical generation of electron density maps in order to investigate the electronic structure of tetragonal BaTiO3. The experimental maps were obtained from Rietveld structural refinement of X-ray powder diffraction data, and the theoretical values were obtained from ab initio calculations using the Density Functional Theory. From the results, an explanation for the origin of room-temperature electrical polarization in tetragonal BaTiO3 is proposed.

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