Electronic structure and lattice dynamics of rhombohedral BiAlO3 from first-principles
作者： J. Kaczkowski
DOI: 10.1016/J.MATCHEMPHYS.2016.04.045
关键词: Effective nuclear charge 、 Direct and indirect band gaps 、 Phonon 、 Chemistry 、 Ferroelectricity 、 Electronic structure 、 Semiconductor 、 Condensed matter physics 、 Ab initio quantum chemistry methods 、 Band gap
摘要: Abstract The structural, elastic, electronic, dynamical (zone-center phonon modes and Born effective charge tensors), ferroelectric properties of the rhombohedral BiAlO 3 were calculated within various exchange-correlation functionals. standard local-density (LDA) generalized gradient (GGA) approximations, nonlocal hybrid Heyd-Scuseria-Ernzerhof (HSE) used. We have also performed electronic structure calculations with meta -GGA Tran-Blaha functional. is indirect band gap semiconductor value gap: 2.87 eV (GGA), 4.14 eV (HSE), 3.78 eV (TB-mBJ). spontaneous polarization 81 μC/cm 2 (87 ) for GGA (HSE). vibrational spectrum including LO-TO splitting was GGA. zone-center compared those in isostructural BiFeO .
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