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Abstract
(Bi1/2Na1/2)(Mn1/2Nb1/2)O3 (BNMNO) ceramics were sintered at ambient air. XRD test exhibited coexistence of phases. The permittivity and conductance were measured at radio frequencies. Activation energy values were estimated as 0.38 eV. Electronic structure was simulated for BNMNO and also for BiMnO3 (BMO) as the reference. The ab initio calculations were performed within DFT using LCAO with localized basis set in the form of spherical functions as implemented in the SIESTA 3.0 code together with a spin polarization. An energy gap was estimated for the ideal BMO and BNMNO lattice to be 0.8 eV and 0.4 eV, respectively. An oxygen vacancy and an interstitial oxygen introduced to calculation caused narrowing the gap.