A Theoretical Investigation of BaTiO3 and Substituted Variants: From DFT Calculations to Effective Hamiltonians

Lecturer
  • Dr. Florian Mayer
Place
Main building Na Slovance site
Event language
English
Affiliation
Materials Center Leoben Forschung GmbH, Austria
Date
10/26/2023, 10:00–11:00

Barium titanate (BaTiO3, BT) and its substituted derivatives have garnered significant attention for their diverse range of applications, owing to their remarkable properties. This presentation discusses the theoretical characterization of pure BT and its substituted variants, which includes the employment of density functional theory (DFT) calculations and the utilization of effective Hamiltonians. The talk addresses the development and parameterization of these effective Hamiltonians and showcases their practical application for computing various properties.

The seminar will be chaired by Jirka Hlinka, Department of Dielectrics.