First principles calculations of ideal and defected BiMnO₃

Abstract

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 structurebulk 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.