DOS Calculation for Stoichiometric and Oxygen Defected (Bi1/2Na1/2)(Mn1/2Nb1/2)O3
作者： R. Bujakiewicz-Koronska , D. M. Nalecz , A. Molak , A. Budziak
DOI: 10.1080/00150193.2014.891918
关键词: Permittivity 、 Condensed matter physics 、 Spin polarization 、 Linear combination of atomic orbitals 、 Ab initio 、 Ab initio quantum chemistry methods 、 Electronic structure 、 Materials science 、 Band gap 、 Basis set 、 Molecular physics
摘要: (Bi1/2Na1/2)(Mn1/2Nb1/2)O3 (BNMNO) ceramics were sintered at ambient air. XRD test exhibited coexistence of phases. The permittivity and conductance measured radio frequencies. Activation energy values estimated as 0.38 eV. Electronic structure was simulated for BNMNO also BiMnO3 (BMO) the reference. ab initio calculations performed within DFT using LCAO with localized basis set in form spherical functions implemented SIESTA 3.0 code together a spin polarization. An gap ideal BMO lattice to be 0.8 eV 0.4 eV, respectively. oxygen vacancy an interstitial introduced calculation caused narrowing gap.
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