A first-principles study of the piezoelectric properties of Niobium and Tantalum Pentoxides
un estudio desde primeros principios
Abstract
Nb2O5 and Ta2O5 are wide-bandgap semiconductor oxides that have attracted great interest in recent years due to their technological applications, such as in electronics, telecommunications or photocatalysis. Because of this, we present a study based on first-principles calculations of the piezoelectric properties of the Z and β phases of Ta2O5 as well as the Z and P phases of Nb2O5 by using the Density Functional Theory and the Generalized Gradient Approximation with PBEsol parameterization. Once the equilibrium geometry was determined for each of these phases, we made a calculation using the linear response theory to determine the piezoelectric tensor associated with each phase. We discovered that the Z phase of both compounds presents good piezoelectric response. Additionally, β-Ta2O5 does not show such response.
References
O. F. Lopes, V. R. de Mendonça, F. B. F. Silva, E. C. Paris, and C. Ribeiro, “Nio-bium Oxides: An Overview of synthesis of Nb2O5 and its application in heterogeneous photocatalysis,” Quim. Nova, vol. 38, p. 1, 2014.
Y. Nakagawa and T. Okada, “Material con-stants of new piezoelectric Ta2O5 thin films,” J. Appl. Phys., vol. 68, no. 2, pp. 556–559, Jul. 1990.
C. Valencia-Balvín, S. Pérez-Walton, G. M. Dalpian, and J. M. Osorio-Guillén, “First-principles equation of state and phase stabil-ity of niobium pentoxide,” Comput. Mater. Sci., vol. 81, pp. 133–140, Jan. 2014.
S. Pérez-Walton, C. Valencia-Balvín, A. C. M. Padilha, G. M. Dalpian, and J. M. Osorio-Guillén, “A search for the ground state struc-ture and the phase stability of tantalum pentoxide,” J. Phys. Condens. Matter, vol. 28, no. 3, p. 35801, Jan. 2016.
I. P. Zibrov, V. P. Filonenko, P.-E. Werner, B.-O. Marinder, and M. Sundberg, “A New High-Pressure Modification of Nb2O5,” J. Solid State Chem., vol. 141, no. 1, pp. 205–211, Nov. 1998.
I. P. Zibrov, V. P. Filonenko, M. Sundberg, and P.-E. Werner, “Structures and phase transi-tions of B-Ta2O5 and Z-Ta2O5: two high-pressure forms of Ta2O5,” Acta Crystallogr. Sect. B Struct. Sci., vol. 56, no. 4, pp. 659–665, Aug. 2000.
R. Ramprasad, “First principles study of oxygen vacancy defects in tantalum pentox-ide,” J. Appl. Phys., vol. 94, no. 9, pp. 5609–5612, Nov. 2003.
X. Wu, D. Vanderbilt, and D. R. Hamann, “Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory,” Phys. Rev. B, vol. 72, no. 3, p. 35105, Jul. 2005.
M. Audier, B. Chenevier, H. Roussel, L. Vin-cent, A. Peña, and A. Lintanf Salaün, “A very promising piezoelectric property of Ta2O5 thin films. II: Birefringence and piezoelectricity,” J. Solid State Chem., vol. 184, no. 8, pp. 2033–2040, Aug. 2011.
M. Audier, B. Chenevier, H. Roussel, L. Vin-cent, A. Peña, and A. Lintanf Salaün, “A very promising piezoelectric property of Ta2O5 thin films. I: Monoclinic–trigonal phase transi-tion,” J. Solid State Chem., vol. 184, no. 8, pp. 2023–2032, Aug. 2011.
C. Kane and J. Moore, “Topological insula-tors,” Phys. World, vol. 24, no. 2, pp. 32–36, Feb. 2011.
D. B. C Goringe and E. Hernandez, “Tight-binding modelling of materials,” Rep. Prog. Phys., vol. 60, pp. 1447–1512, 1997.
A. L. Kholkin, N. A. Pertsev, and A. V Goltsev, “Piezoelectricity and Crystal Symmetry,” in Piezoelectric and Acoustic Materials for Trans-ducer Applications, Boston, MA: Springer US, 2008, pp. 17–38.
R. E. Newnham, Properties of materials. Ox-ford University Press New York, 2005.
W. Voigt, Lehrbuch der Kristallphysik. Wies-baden: Vieweg+Teubner Verlag, 1966.
J. P. Perdew, A. Ruzsinszky, L. A. Constantin, J. Sun, and G. I. Csonka, “Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed,” J. Chem. Theory Comput., vol. 5, no. 4, pp. 902–908, Apr. 2009.
A. M.-A. W Espinosa-García and J. M. Osorio-Guillén, “Electronic properties of the sulvanite compounds: Cu3TMS4 (TM= V, Nb, Ta),” Rev. Colomb. Física, vol. 40, pp. 36–39, 2008.
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, “Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces,” Phys. Rev. Lett., vol. 100, no. 13, p. 136406, Apr. 2008.
P. E. Blöchl, “Projector augmented-wave method,” Phys. Rev. B, vol. 50, no. 24, pp. 17953–17979, Dec. 1994.
G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B, vol. 59, no. 3, pp. 1758–1775, Jan. 1999.
G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B, vol. 54, no. 16, pp. 11169–11186, Oct. 1996.
P. Giannozzi and S. Baroni, “Density-Functional Perturbation Theory,” in Hand-book of Materials Modeling, Dordrecht: Spring-er Netherlands, 2005, pp. 195–214.
C. M. R. y Jorge M Osorio-Guillén, “Estudio teórico de las propiedades elásticas de los mi-nerales Cu3TMSe4 (TM = V, Nb, Ta) por medio de cálculos atomísticos de primeros-principios,” ing. cienc., vol. 7, no. 1, pp. 1644–1650, 2011.
