Phase transition in BaThO3 from Pbnm to Ibmm turn the fundamental energy band gap from indirect to direct

• Main Authors: Reshak, Ali Hussain, Alahmed, Zeyad A., Bila, Jiri
• Format: Article
• Published: Elsevier 2019
• Subjects: Q Science (General); QC Physics; T Technology (General); TJ Mechanical engineering and machinery
• Online Access: http://eprints.um.edu.my/20003/; https://doi.org/10.1016/j.jallcom.2018.08.134

The influence of phase transition on the electronic structure and the optical properties of BaThO3 is investigated by means of density functional theory. At room temperature BaThO3 is stable in the Pbnm phase, whereas it is stable in the Ibmm phase at high temperature. The transition from the Pbnm t...