Please use this identifier to cite or link to this item:
http://acervodigital.unesp.br/handle/11449/39923
- Title:
- An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)
- Fed Univ Para
- Universidade Estadual Paulista (UNESP)
- Universidade de São Paulo (USP)
- 0927-0256
- Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
- The perovskite structure is the most important piezoelectric crystalline structure. In this paper, the Douglas-Kroll-Hess second-order scalar relativistic method is applied for investigation of the possible piezoelectricity in the samarium titanate (SmTiO3). Initially, to aim at an adequate representation of the many-electron environment of SmTiO3 through a very good description of the total and the orbital energies (epsilon(HOMO) and epsilon(HOMO)-1) of the system's constituent fragments, the generator coordinate HF (GCHF) method was applied to build Gaussian basis sets, which were contracted to (25s16p)/[5s4p] for the O (P-3) atom, to (29s18p12d)/[9s5p3d] for the Ti (S-5) atom, and to (32s22p16d10f)/[16s11p7d3f] for Sm (F-7) atom and after supplementation with polarization and diffuse functions, they were used to investigate the property of interest in the considered system. The calculations and the analysis of total energy, dipole moment and atomic charges evidence that the possible piezoelectric effect in the SmTiO3 is caused by electrostatic interactions. (C) 2008 Elsevier B.V. All rights reserved.
- 1-Feb-2009
- Computational Materials Science. Amsterdam: Elsevier B.V., v. 44, n. 4, p. 1150-1152, 2009.
- 1150-1152
- Elsevier B.V.
- Samarium titanate
- Possible piezoelectric effect
- Theoretical investigation
- Gaussian basis sets
- GCHF method
- http://dx.doi.org/10.1016/j.commatsci.2008.07.028
- Acesso restrito
- outro
- http://repositorio.unesp.br/handle/11449/39923
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.