Abstract
Perovskite materials are intensively investigated due to their potential used in diverse applications. In This study structural, electronic, elastic and magnetic properties of cubic SnHfO3 material have been investigated using the gradient generalized approximation GGA within the framework of Density Functional Theory (DFT). We have calculated the structural properties such as the equilibrium lattice constant, the bulk modulus and it is pressure derivative and they are in good agreement with the available data. Additionally, the results show that our material is stable in non-magnetic phase via the ferro- magnetic one. Furthermore, to confirm the stability for material of title, the elastic properties have been studied in detail and it is concluded that SnHfO3 is elastically stable. The magnetic moment is also discussed in our study; we find that the main contribution to the total magnetic moments comes from the oxygen atom, while the contributions of Sn and Hf atoms are very small. Finally, the electronic band structures reveal that this material exhibits a direct band gap (X-X) semiconductor by using GGA approximation.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2 K. An augmented plane wave + local orbitals program for calculating crystal properties (2001)
Daniels, R.R., Margaritondo, G., Heaton, R.A., Lin, C.C.: Experimental study of the electronic structure of KMg F3. Phys. Rev. B 27(6), 3878 (1983)
Frederikse, H.P.R., Thurber, W.R., Hosler, W.R.: Electronic transport in strontium titanate. Phys. Rev. 134(2A), A442 (1964)
Hohenberg, P., Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136(3B), B864 (1964)
Kanoun, M.B., Merad, A.E., Cibert, J., Aourag, H., Merad, G.: Properties of strained zinc-blende GaN: first-principles study. J. Alloys Compd. 366(1), 86–93 (2004)
Perdew, J.P., Schmidt, K.: Jacob’s ladder of density functional approximations for the exchange-correlation energy. AIP Conf. Proc. 577(1), 1–20 (2001)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Physi. Rev. Lett. 77(18), 3865 (1996)
Yamada, Y., Kanemitsu, Y.: Photocarrier recombination dynamics in perovskite semiconductor SrTiO3. In: Excitonic and Photonic Processes in Materials, pp. 1–35. Springer, Singapore (2015)
Wallace, D.C.: Where finite Lagrangian strains ηij are discussed. In the case of infinitesimal strains these reduce to our εij of classical elasticity theory. In: Thermodynamics of Crystals (1972). Chap. 1
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2018 Springer International Publishing AG
About this paper
Cite this paper
Chenine, D., Aziz, Z. (2018). Theoretical Investigation of Structural, Elastic and Electronic Properties of SnHfO3 Compound: Ab Initio Calculations. In: Abdelbaki, B., Safi, B., Saidi, M. (eds) Proceedings of the Third International Symposium on Materials and Sustainable Development. SMSD 2017. Springer, Cham. https://doi.org/10.1007/978-3-319-89707-3_9
Download citation
DOI: https://doi.org/10.1007/978-3-319-89707-3_9
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-89706-6
Online ISBN: 978-3-319-89707-3
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)