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

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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 [AO12] (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.

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Acknowledgements

The authors thank the following Brazilian research financing institutions for financial support: National Council for Scientific and Technological Development (CNPQ), Coordination for the Improvement of Higher Education Personnel (CAPES), the Goiás Research Foundation – FAPEG, the São Paulo Research Foundation—FAPESP (2013/07296-2), Graduate Program in Chemistry of Federal University of Catalão, Graduate Program in Materials Science and Engineering (PPGCEM-UFRN) and Federal University of São Carlos. M. C. Oliveira acknowledges the financial support from PNPD/CAPES (88887.319041/2019-00). The authors acknowledge the National Laboratory for Scientific Computing (LNCC) and High-Performance Computing Center (NACAD) of the Federal University of Rio de Janeiro (COPPE-UFRJ) for providing the computational resources of Lobo Carneiro supercomputer.

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Authors and Affiliations

  1. Institute of Physics, Federal University of Catalão, Av. Dr. Lamartine Pinto de Avelar, Catalão, GO, 75704-020, Brazil

    Weber Duarte Mesquita

  2. Institute of Chemistry, Federal University of Catalão, Av. Dr. Lamartine Pinto de Avelar, Catalão, GO, 75704-020, Brazil

    Sabrina Rodrigues de Jesus, Maria Rita de Cássia Santos, Mario Godinho Junior & Maria Fernanda do Carmo Gurgel

  3. LSQM – Laboratory of Chemical Synthesis of Materials, Department of Materials Engineering, Federal University of Rio Grande do Norte – UFRN, P.O. Box 1524, Natal, RN, Brazil

    Marisa Carvalho Oliveira

  4. Department of Chemistry, State University of Minas Gerais, Av. Paraná, 3001, Divinópolis, MG, 35501-170, Brazil

    Renan A. Pontes Ribeiro

  5. CDMF- Functional Materials Development Center, Federal University of São Carlos - UFSCar, P.O. Box 676, São Carlos, SP, Brazil

    Elson Longo

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Mesquita, W.D., de Jesus, S.R., Oliveira, M.C. et al. Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties. Theor Chem Acc 140, 27 (2021). https://doi.org/10.1007/s00214-021-02723-2

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