First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin

In this first principle study of electronic structure on multiferroic materials, YMnO3and BiCr03 employed density functional theory (DFT). Computational techniques for calculations are performed via the Local Density Approximation (LDA). The calculated electronic structures were made in the high-symmetry cubic perovskite structure. There two parts to be considered in calculating the electronic structures, which are density of state (DOS) and energy band structures. B-site of perovskite structure for YMn03 was influenced by Jahn-Teller effect as the results of crystal field splitting by oxygen anions.