Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations
CdSnO3 ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and refl...
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ri-123456789-312892022-10-20T19:24:23Z Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations Sesion Junior, Paulo Dantas Henriques, J. M. Barboza, C. A. Albuquerque, E. L. Freire, V. N. Caetano, E. W. S. Optical properties Structural properties Electronic properties Ilmenite Perovskite DFT calculations CdSnO3 ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at ω = 0 and ∞ were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn–Sham band structures obtained for the CdSnO3 polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO3 does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO3 with ferroelectric properties 2021-01-20T17:34:41Z 2021-01-20T17:34:41Z 2010-10-12 article SESION JUNIOR, P D; HENRIQUES, J M; A BARBOZA, C; ALBUQUERQUE, E L; FREIRE, V N; CAETANO, E W s. Structural, electronic and optical properties of ilmenite and perovskite CdSnO3from DFT calculations. Journal Of Physics: Condensed Matter, [S.L.], v. 22, n. 43, p. 435801-435813, 11 out. 2010. Disponível em <https://iopscience.iop.org/article/10.1088/0953-8984/22/43/435801> Acesso em 27 nov. 2020. http://dx.doi.org/10.1088/0953-8984/22/43/435801 1361-648X https://repositorio.ufrn.br/handle/123456789/31289 10.1088/0953-8984/22/43/435801 en IOP Publishing |
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RI - UFRN |
| language |
English |
| topic |
Optical properties Structural properties Electronic properties Ilmenite Perovskite DFT calculations |
| spellingShingle |
Optical properties Structural properties Electronic properties Ilmenite Perovskite DFT calculations Sesion Junior, Paulo Dantas Henriques, J. M. Barboza, C. A. Albuquerque, E. L. Freire, V. N. Caetano, E. W. S. Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations |
| description |
CdSnO3 ilmenite and perovskite crystals were investigated using both the local density and
generalized gradient approximations, LDA and GGA, respectively, of the density functional
theory (DFT). The electronic band structures, densities of states, dielectric functions, optical
absorption and reflectivity spectra related to electronic transitions were obtained, as well as the
infrared absorption spectra after computing the vibrational modes of the crystals at q = 0.
Dielectric optical permittivities and polarizabilities at ω = 0 and ∞ were also calculated. The
results show that GGA-optimized geometries are more accurate than LDA ones, and the
Kohn–Sham band structures obtained for the CdSnO3 polymorphs confirm that ilmenite has an
indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective
masses for both crystals are obtained for the first time, being highly isotropic for electrons and
anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both
crystals with respect to different polarization planes of incident light. The phonon calculation at
q = 0 for perovskite CdSnO3 does not show any imaginary frequencies, in contrast to a
previous report suggesting the existence of a more stable crystal of perovskite CdSnO3 with
ferroelectric properties |
| format |
article |
| author |
Sesion Junior, Paulo Dantas Henriques, J. M. Barboza, C. A. Albuquerque, E. L. Freire, V. N. Caetano, E. W. S. |
| author_facet |
Sesion Junior, Paulo Dantas Henriques, J. M. Barboza, C. A. Albuquerque, E. L. Freire, V. N. Caetano, E. W. S. |
| author_sort |
Sesion Junior, Paulo Dantas |
| title |
Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations |
| title_short |
Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations |
| title_full |
Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations |
| title_fullStr |
Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations |
| title_full_unstemmed |
Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations |
| title_sort |
structural, electronic and optical properties of ilmenite and perovskite cdsno3 from dft calculations |
| publisher |
IOP Publishing |
| publishDate |
2021 |
| url |
https://repositorio.ufrn.br/handle/123456789/31289 |
| work_keys_str_mv |
AT sesionjuniorpaulodantas structuralelectronicandopticalpropertiesofilmeniteandperovskitecdsno3fromdftcalculations AT henriquesjm structuralelectronicandopticalpropertiesofilmeniteandperovskitecdsno3fromdftcalculations AT barbozaca structuralelectronicandopticalpropertiesofilmeniteandperovskitecdsno3fromdftcalculations AT albuquerqueel structuralelectronicandopticalpropertiesofilmeniteandperovskitecdsno3fromdftcalculations AT freirevn structuralelectronicandopticalpropertiesofilmeniteandperovskitecdsno3fromdftcalculations AT caetanoews structuralelectronicandopticalpropertiesofilmeniteandperovskitecdsno3fromdftcalculations |
| _version_ |
1773961303207968768 |