Theoretical study of structural and electronic properties in BaTiO3 and BaZrO3 systems
Abstract
A theoretical study was carried out on two ABO3 type perovskite minerals, Barium Titanate (BaTiO3) and Barium Zirconate (BaZrO3). The parameters were optimized for a Perdew-Burke-Erszerhof (PBE) pseudopotential of the ultrasoft type, by using the SIESTA code, which is supported by the Density Functional Theory (DFT). The structures were then optimized, altering the lattice parameter of both perovskites allowing the most stable (minimum energy) to be determined. For the minimum energy structures of BaTiO3 and BaZrO3, lattice parameters corresponding to 4.104 Å and 4.306 Å respectively were obtained, which differ slightly from those reported experimentally, whose values are 4.004 Å and 4.276 Å, showing that SIESTA allows obtaining approximations higher than 97%, also the band structure showed the indirect behavior in the transition from the valence band to the conduction band for both materials with semiconductor characteristics, having values of 1.64 and 2.77 eV respectively..
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Bernal Carrillo, Lina. (2016). Influencia de los parámetros de síntesis y deposición en la elaboración y eficiencia de celdas solares de perovskita y su caracterización por métodos electroquímicos y de superficie. 2020, de Univerisdad de los Andes Sitio web: https://repositorio.uniandes.edu.co/bitstream/handle/1992/18974/u728490.pdf?sequence=1&isAllowed=y
Cortés, M.R.S. Propiedades estructurales y electrónicas del cátodo Lí (MnyFe1-y) P04 mediante primeros principios, Universidad Nacional de Colombia, 2013.
Volume16, Issue12, December 1989, Pages 1399-1402, https://doi.org/10.1029/GL016i012p01399
Volume 462, Issues 1–3, 10 August 2000, Pages 19-35, https://doi.org/10.1016/S0039-6028(00)00603-8
Anderson OL, Liebermann RC (1970) Equations for the elastic constants and their pressure derivatives for three cubic lattices and some geophysical applications. Phys Earth Planet Inter 3:61–85
E.E. Rozo A. a, F. Fajardo b , D.A. Landinez Tellez a , J. Arbey Rodríguez b , J. Roa-Rojas a, se puede encontrar en: https://www.researchgate.net/profile/F_Fajardo/publication/242721297_Estructura Electrónica y de Bandas de la Perovskita SnTiO3/links /0deec528fafdeab72a000000/ Estructura Electrónica y de Bandas de la Perovskita SnTiO3.
C. E. DeLuque, D.A. Landínez Téllez, Jairo Arbey Rodríguez Martínez, J. Roa Rojas, A. Mosquera: https://dialnet.unirioja.es/servlet/articulo?codigo=5364557
Volume 50, Issue 358, December 1986, pp. 693-707, https://doi.org/10.1180/minmag.1986.050.358.17
Franco,D.G., Fuertes,V.C., Blanco,M.C., Fernández-Díaz,M.T., Sánchez,R.D., Carbonio, R.E., Synthesis, structure and magnetic properties of La3Co2SbO9: A double perovskite with competing antiferromagnetic and ferromagnetic interactions, J. Solid State Chem. (2012) 194, 385–391
Berlanga Mora Isadora. (2013). Síntesis y caracterización de nanomateriales 0D, 1D y 2D. 2020, de Universidad Autónoma de Madrid Facultad de Ciencias Sitio web: https://repositorio.uam.es/bitstream/handle/10486/660464/berlanga_mora_isadora.pdf?sequence=1&isAllowed=y
Glazer,A.M., The Classification of Tilted Octahedra in Perovskites, ActaCryst.(1972)B28
Vazquez Ferreira, Miguel. (2004). Ecuación de Schrödinger. Una aproximación antropológica al conocimiento científico. 2020, de Universidad Complutense de Madrid Sitio web: http://webs.ucm.es/BUCM/tesis//cps/ucm-t27523.pdf
DENSITY FUNCTIONAL THEORY. A Practical Introduction. DAVID S. SHOLL. Georgia Institute of Technology, JANICE A. STECKEL. National Energy Technology Laboratory. Wiley. 2009.
S. Cottenier. Density Functional Theory and the Family of (L)APW-methods: a stepby-step introduction. Ghen University. Pp 87- 90. Editorial Belgium. Estados Unidos. 2007.
C. kittel. Introducción a la física del estado sólido. Tercera edición. Cap 2, 4, 7 y 13. Editorial Reverté S.A. Barcelona. 2003
Baúsa, N. (2020). ELECTROLIZADORES DE ALTA TEMPERATURA BASADOS EN CERÁMICAS PROTÓNICAS. València: Consejo Superior De Investigaciónes Cientificas
C. CABALLERO, J. F. FERNANDEZ, P. DURAN, C.. (1994). Titanato de bario cerámico. Departamento de Electrocerámica, Instituto de Cerámica y Vidrio, CSIC, (1), p.5.
Parr, Robert G; Yang, Weitao (1989). Density-Functional Theory of Atoms and Molecules Nueva York: Oxford University Press. ISBN 0-19-504279-4.Parr, Robert G.; Yang, Weitao (1994). Density-Functional
:44, 27/8/2020] Leonardo: Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized Gradient Approximation Made Simple. Physical Review Letters, 77(18), 3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865 [23:44, 27/8/2020] Leonardo: Perdew, J. P., Ruzsinszky, A., Tao, J., Staroverov, V. N., Scuseria, G. E., &
Csonka, G. I. (2005). Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits. Journal of Chemical Physics, 123(6), 062201-2-062201–062209. https://doi.org/10.1063/1.1904565
Monkhorst, H. J., & Pack, J. D. (1976). Theoretical study on the low-lying excited states of the phosphorus monoiodide (PI) including the spin- orbit coupling. Physical Review B - Condensed Matter and Materials Physics, 13(12), 5188–5192. https://doi.org/10.1016/j.jqsrt.2015.09.006
Soler, J. M., Artacho, E., Gale, J. D., García, A., Junquera, J., Ordejón, P., & Sánchez-Portal, D. (2002). The SIESTA method for ab initio order-N materials simulation. Journal of Physics Condensed Matter, 14(11), 2745–2779. https://doi.org/10.1088/0953-8984/14/11/302.
Khenata, R., Sahnoun, M., Baltache, H., Rérat, M., Rashek, A. H., Illes, N., & Bouhafs, B. (2005). First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure. Solid State Communications, 136(2), 120–125. https://doi.org/10.1016/j.ssc.2005.04.004
