期刊
JOURNAL OF APPLIED PHYSICS
卷 112, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4745873
关键词
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资金
- Brazilian Research Agencies CAPES (Rede NanoBioTec and PROCAD)
- CNPq (INCT-Nano(Bio)Simes) [573925/2008-9]
- FAPERN/CNPq (Pronex)
- CNPq
The electronic band structure, density of states, dielectric function, optical absorption, and infrared spectrum of cubic BaSnO3 were simulated using density functional theory, within both the local density and generalized gradient approximations, LDA and GGA, respectively. Dielectric optical permittivities and polarizabilities at omega = 0 and omega = infinity were also estimated. Indirect band gaps E(R -> Gamma) of 1.01 eV (LDA) and 0.74 eV (GGA) were found, which are smaller than the experimental one (approximate to 3.1 eV). A comparison of the calculated cubic BaSnO3 band gap with those of others stannates ASnO(3) (A = Ca, Sr, Cd) already published highlights their dependence on each crystal profile. The cubic BaSnO3 effective masses of electrons and holes were computed by parabolic fittings along different directions at the conduction band minimum and valence band maximum, being anisotropic for both electrons and holes. The experimental band gap and calculated effective masses confirm the semiconductor character of cubic BaSnO3. Finally, the vibrational normal modes and the infrared spectrum of cubic BaSnO3 were obtained and assigned. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4745873]
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