First principles calculations of ideal and defected BiMnO₃

Abstract

Presented calculations were designed to evaluate the impact of point defects on the macroscopic properties and the electronic structure of BiMnO₃. The calculation of the density functional theory was carried out using the generalized-gradient approximation, the Perdew–Burke–Ernzerhof parametrization and the spin polarization using the SIESTA package. We have modeled systems with a total stochiometry and small deformations caused by the oxygen and bismuth vacancies. The results indicate a significant influence of point defects on the mechanical properties (e.g. the bulk modulus) as well as on the electronic structure of the steady state of BiMnO₃ crystal and they are in a good agreement with the experimental data.

Keywords:

• BiMnO₃
• electronic structure
• bulk modulus

Acknowledgements

The authors acknowledge the CPU time allocation at Academic Computer Centre CYFRONET AGH in Cracow. This work was supported by the grants of MNiSW/SGI3700/AP/025/2007, MNiSW/SGI3700/UP/006/2011 and this research was supported in part by PL-Grid Infrastructure.