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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3

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Author(s):
Duarte, Thiago M. ; Buzolin, Prescila G. C. ; Santos, Ieda M. G. ; Longo, Elson ; Sambrano, Julio R.
Total Authors: 5
Document type: Journal article
Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 135, n. 6 MAY 20 2016.
Web of Science Citations: 6
Abstract

This work aimed to study the influence of seven hybrid functionals (B3LYP, B1WC, B3PW, PBE0, PBESOL0, SOGGAXC, and WC1LYP) and selected basis sets in the CRYSTAL software library on the calculated structural, electronic, mechanical, and vibrational properties of BaSnO3 under the framework of periodic density functional theory. Based on the results showing the best approximation of the experimental band gap energy and lattice parameter, the PBE0 functional and the Baranek basis set were used to optimize the outer valence shell functions, alpha(sp) and alpha(d), in order to improve the quality of calculated properties. An analysis was done to determine the density of states, band structure, elastic constants, and infrared (IR) active modes. The results were compared with other reported quantum mechanical calculations and available experimental data. (AU)

FAPESP's process: 13/19289-0 - Redox reactions of gases by the catalyst TiO2 with Cerium-doped atoms: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC