DOS Calculation for Stoichiometric and Oxygen Defected (Bi1/2Na1/2)(Mn1/2Nb1/2)O3

被引：8

作者：

Bujakiewicz-Koronska, R. ^{[1
]}

Nalecz, D. M. ^{[1
]}

Molak, A. ^{[2
]}

Budziak, A. ^{[3
]}

机构：

[1] Pedag Univ, Inst Phys, PL-30084 Krakow, Poland

[2] Univ Silesia, Inst Phys, PL-40007 Katowice, Poland

[3] H Niewodniczanski Inst Nucl Phys PAN, PL-31342 Krakow, Poland

来源：

FERROELECTRICS | 2014年 / 463卷 / 01期

关键词：

electric conductivity; ab initio; Bismuth manganite; ferroelectrics; perovskite; ELECTRICAL-PROPERTIES; RELAXATION; TRANSITION; CERAMICS; CRYSTALS; XPS;

D O I：

10.1080/00150193.2014.891918

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

(Bi1/2Na1/2)(Mn1/2Nb1/2)O-3 (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 0.38eV. 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 0.8eV and 0.4eV, respectively. An oxygen vacancy and an interstitial oxygen introduced to calculation caused narrowing the gap.

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页码：48 / 56

页数：9

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