Advanced search
Start date
Betweenand
Related content
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties

Full text
Author(s):
Mesquita, Weber Duarte [1] ; de Jesus, Sabrina Rodrigues [2] ; Oliveira, Marisa Carvalho [3] ; Ribeiro, Renan A. Pontes [4] ; de Cassia Santos, Maria Rita [2] ; Godinho Junior, Mario [2] ; Longo, Elson [5] ; do Carmo Gurgel, Maria Fernanda [2]
Total Authors: 8
Affiliation:
[1] Fed Univ Catalao, Inst Phys, Av Dr Lamartine Pinto de Avelar, BR-75704020 Catalao, Go - Brazil
[2] Fed Univ Catalao, Inst Chem, Av Dr Lamartine Pinto de Avelar, BR-75704020 Catalao, Go - Brazil
[3] Fed Univ Rio Grande Norte UFRN, Dept Mat Engn, LSQM Lab Chem Synth Mat, POB 1524, Natal, RN - Brazil
[4] Univ Estado Minas Gerais, Dept Chem, Av Parana 3001, BR-35501170 Divinopolis, MG - Brazil
[5] Fed Univ Sao Carlos UFSCar, CDMF Funct Mat Dev Ctr, POB 676, Sao Carlos, SP - Brazil
Total Affiliations: 5
Document type: Journal article
Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 140, n. 3 MAR 2021.
Web of Science Citations: 0
Abstract

This paper presents a current theoretical study on structural, electronic, vibrational, dielectric and energetic properties of the pristine cubic and tetragonal barium strontium titanate (BSTc and BSTt), as well as Sn-doped cubic and tetragonal barium strontium titanate (BSTSc and BSTSt) crystals. For this purpose, first-principle calculations within the Density Functional Theory method at the B3LYP level are implemented in the CRYSTAL14 code. Structural and thermodynamic analysis indicates that the change in geometry, as well as the Sn-doping process in BST samples, induces structural defects, which govern its electronic structure, generating singular bandgap values attributed to the perturbation of electronic levels in the vicinity of the Fermi level. Moreover, the vibration analysis was helpful to identify how the Sr and Sn doping process along with the A- and B-site of perovskite structure can affect the structural disorder, mainly for the tetragonal phase. Besides, electron density maps showed that the electronic properties were associated with the presence of {[}AO(12)] (A=Ba and Sr) and {[}MO6] (M=Ti and Sn) clusters with distinct bonding character. Furthermore, our structural, vibrational, and electronic calculations are in good agreement with the available experimental data and pave the avenue towards the complete understanding of the overall properties of perovskite materials. (AU)

FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC