Abstract
In this paper, we present a first-principles studies of two paraelectric perovskites KNbO3 and CaTiO3 in which we give a classical characterization, and add the photoconductive property, they can be used as optoelectronic compounds at furnace-like temperatures. We give also the photoconductive property of KTaO3 and SrTiO3 studied in previous article (Benrekia et al. in Phys. B 407:2632–2636, 2012 [1]) they can be used at cryogenic temperatures. These characterizations are done by the density functional theory (DFT) within the PBE and PBEsol and GW by the VASP software. The characterization concerns the structural, electronic, and optical properties. The DFT band gap energies defaults are corrected by the GW band gap energies and used to correct the optical properties of those compounds. The results are in line with the experimental values and theoretical results.
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References
A.R. Benrekia, N. Benkhettou, A. Nassour, M. Driz, M. Sahnoun, S. Lebègue, Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations. Phys. B 407, 2632–2636 (2012)
V. Reymond, Nouvelles couches minces et multicouches dérivées de BaTiO3: optimisation des propriétés diélectriques. Doctorat thesis, Bordeaux I University (2004)
N. Russo, D. Mescia, D. Fino, G. Saracco, V. Specchia, N2O decomposition over perovskite catalysts. Ind. Eng. Chem. Res. 46, 4226–4231 (2007)
Y. Masatomo, A. Roushown, Structural phase transition and octahedral tilting in the calcium titanate perovskite CaTiO3. Solid State Ionics 180, 120–126 (2009)
S. Cabuk, Electronic structure and optical properties of KNbO3: first principles study. OAM-RC 3(1), 100–107 (2007)
P.W.M. Jacobs, E.A. Kotomin, R.I. Eglitis, Semi-empirical defect calculations for the perovskite KNbO3. J. Phys.: Condens. Matter 12, 569–574 (2000)
X. Wu, Y. Dong, S. Qin, M. Abbas, Z. Wu, First-principles study of the pressure-induced phase transition in CaTiO3. Solid State Commun. 136, 416–420 (2005)
A.P. Sakhya, J. Maibam, S. Saha, S. Chanda, A. Dutta, B.I. Sharma, R.K. Thapa, T.P. Sinha, Electronic structure and elastic properties of ATiO3 (A = Ba, Sr, Ca) perovskites: A first principles study. Indian J. Pure Appl. Phys. 53, 102–109 (2015)
A. Gierlich, All-electron GW calculations for perovskite transition-metal oxides. doctoral thesis Aachen University, Bonn, Germany (2011)
K. Ueda, H. Yanagi, H. Hosono, H. Kawazoe, Study on electronic structure of CaTiO3 by spectroscopic measurements and energy band calculations. J. Phys.: Condens. Matter 11, 3535–3545 (1999)
K. Ueda, H. Yanagi, R. Noshiro, H. Hosono, H. Kawazoe, Vacuum ultraviolet reflectance and electron energy loss spectra of CaTiO3. J. Phys.: Condens. Matter 10, 3669–3677 (1998)
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Benrekia, A.R., Nassour, A., Lebegue, S. (2021). First Principles Electro Optical Characterization of Semiconductors Perovskites. In: Chiba, Y., Tlemçani, A., Smaili, A. (eds) Advances in Green Energies and Materials Technology. Springer Proceedings in Energy. Springer, Singapore. https://doi.org/10.1007/978-981-16-0378-5_47
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DOI: https://doi.org/10.1007/978-981-16-0378-5_47
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