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Title: Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO{sub 3} from DFT calculations

Abstract

Orthorhombic SrSnO{sub 3} was investigated using density functional theory (DFT) considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are close to the experimental measurements, and an indirect band gap E(S{yields}{Gamma})=1.97eV (2.27 eV) was obtained within the GGA (LDA) level of calculation. Effective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO{sub 3}. The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be sensitive to the plane of polarization of the incident light. The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO{sub 3} was achieved. -- Graphical abstract: Orthorhombic SrSnO{sub 3}: a view of the unit cell (left) and plots showing the calculated and experimental Raman spectra (right). Display Omitted Research highlights: {yields} We have performed DFT calculations on orthorhombic SrSnO{sub 3} crystals, obtaining their structural, electronical and optical properties. {yields} An indirect band gapmore » was obtained, and anisotropic effective masses were found for both electrons and holes. {yields} The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be very sensitive to the plane of polarization of the incident light. {yields} The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum was achieved.« less

Authors:
 [1];  [2];  [3];  [4];  [5];  [6];  [7]
  1. Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil)
  2. Centro de Educacao e Saude, Universidade Federal de Campina Grande, Campus Cuite, 58175-000 Cuite-PB (Brazil)
  3. Departamento de Fisica, Universidade Federal do Maranhao, Centro de Ciencias Exatas e Tecnologia, 65085-580 Sao Luis-MA (Brazil)
  4. (Brazil)
  5. Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Av. 13 de Maio, 2081, Benfica, 60040-531 Fortaleza-CE (Brazil)
  6. Departamento de Fisica, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760 Fortaleza-CE (Brazil)
  7. Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil)
Publication Date:
OSTI Identifier:
21494262
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 184; Journal Issue: 4; Other Information: DOI: 10.1016/j.jssc.2011.02.009; PII: S0022-4596(11)00063-6; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION; ANISOTROPY; DENSITY FUNCTIONAL METHOD; DIELECTRIC MATERIALS; EV RANGE 01-10; INFRARED SPECTRA; LATTICE PARAMETERS; OPTICAL PROPERTIES; ORTHORHOMBIC LATTICES; POLARIZATION; RAMAN SPECTRA; STRONTIUM OXIDES; TIN OXIDES; ALKALINE EARTH METAL COMPOUNDS; CALCULATION METHODS; CHALCOGENIDES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; ENERGY RANGE; EV RANGE; MATERIALS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; SORPTION; SPECTRA; STRONTIUM COMPOUNDS; TIN COMPOUNDS; VARIATIONAL METHODS

Citation Formats

Moreira, E., Henriques, J.M., Azevedo, D.L., Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN, Caetano, E.W.S., E-mail: ewcaetano@gmail.co, Freire, V.N., and Albuquerque, E.L. Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO{sub 3} from DFT calculations. United States: N. p., 2011. Web. doi:10.1016/j.jssc.2011.02.009.
Moreira, E., Henriques, J.M., Azevedo, D.L., Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN, Caetano, E.W.S., E-mail: ewcaetano@gmail.co, Freire, V.N., & Albuquerque, E.L. Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO{sub 3} from DFT calculations. United States. doi:10.1016/j.jssc.2011.02.009.
Moreira, E., Henriques, J.M., Azevedo, D.L., Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN, Caetano, E.W.S., E-mail: ewcaetano@gmail.co, Freire, V.N., and Albuquerque, E.L. Fri . "Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO{sub 3} from DFT calculations". United States. doi:10.1016/j.jssc.2011.02.009.
@article{osti_21494262,
title = {Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO{sub 3} from DFT calculations},
author = {Moreira, E. and Henriques, J.M. and Azevedo, D.L. and Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN and Caetano, E.W.S., E-mail: ewcaetano@gmail.co and Freire, V.N. and Albuquerque, E.L.},
abstractNote = {Orthorhombic SrSnO{sub 3} was investigated using density functional theory (DFT) considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are close to the experimental measurements, and an indirect band gap E(S{yields}{Gamma})=1.97eV (2.27 eV) was obtained within the GGA (LDA) level of calculation. Effective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO{sub 3}. The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be sensitive to the plane of polarization of the incident light. The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO{sub 3} was achieved. -- Graphical abstract: Orthorhombic SrSnO{sub 3}: a view of the unit cell (left) and plots showing the calculated and experimental Raman spectra (right). Display Omitted Research highlights: {yields} We have performed DFT calculations on orthorhombic SrSnO{sub 3} crystals, obtaining their structural, electronical and optical properties. {yields} An indirect band gap was obtained, and anisotropic effective masses were found for both electrons and holes. {yields} The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be very sensitive to the plane of polarization of the incident light. {yields} The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum was achieved.},
doi = {10.1016/j.jssc.2011.02.009},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = 4,
volume = 184,
place = {United States},
year = {2011},
month = {4}
}