Properties of BiMnO3 and BiMn0.5Nb0.5O3 from ab initio simulations
作者： Renata Bujakiewicz-Koronska , Dawid M. Nalecz
DOI: 10.1016/J.MATCHEMPHYS.2018.07.028
关键词:
摘要: Abstract Ab initio studies of structural and electronic properties the monoclinic perovskite-type BiMnO3 BiMn0.5Nb0.5O3 crystals are presented using pseudo-potential plane wave method within density functional theory in generalized – gradient approximation. The calculated equilibrium lattice parameters remain a good agreement with available experimental data. gap energy took values range E g = 0 . 2 − 5 eV for both compounds.
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