| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7921185 | Materials Chemistry and Physics | 2018 | 6 Pages |
Abstract
Ab initio studies of structural and electronic properties of the monoclinic perovskite-type BiMnO3 and BiMn0.5Nb0.5O3 crystals are presented using the pseudo-potential plane wave method within the density functional theory in generalized - gradient approximation. The calculated equilibrium lattice parameters remain in a good agreement with the available experimental data. The gap energy took values in the range Eg=0.2â0.5eV for both compounds.
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Authors
Renata Bujakiewicz-Koronska, Dawid M. Nalecz,