期刊
MATERIALS CHEMISTRY AND PHYSICS
卷 177, 期 -, 页码 405-412出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2016.04.045
关键词
Oxides; Ab initio calculations; Electronic structure; Ferroelectricity; Lattice dynamics; Phonons
资金
- National Science Centre (Poland) [DEC-2011/01/B/ST3/02212]
The structural, elastic, electronic, dynamical (zone-center phonon modes and Born effective charge tensors), and ferroelectric properties of the rhombohedral BiAlO3 were calculated within various exchange-correlation functionals. The standard local-density (LDA) and generalized gradient (GGA) approximations, and nonlocal hybrid Heyd-Scuseria-Ernzerhof (HSE) were used. We have also performed the electronic structure calculations with meta-GGA Tran-Blaha functional. BiAlO3 is indirect band gap semiconductor with the value of band gap: 2.87 eV (GGA), 4.14 eV (HSE), and 3.78 eV (TB-mBJ). The calculated spontaneous polarization is 81 mu C/cm(2) (87 mu C/cm(2)) for GGA (HSE). The vibrational spectrum including LO-TO splitting was calculated within GGA. The zone-center phonon modes with LO-TO splitting for BiAlO3 were compared with those in isostructural BiFeO3. (C) 2016 Elsevier B.V. All rights reserved.
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