Excitation Spectra of Cubic Perovskite Titanates

Le Hong Phuc, Nguyen Quang Hien, Hieu T. Nguyen-Truong, Hung M. Le
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Authors

  • Le Hong Phuc \(^{1}\)Ho Chi Minh City Institute of Physics, Vietnam Academy of Science and Technology, 01 Mac Dinh Chi St, Dist 01 Ho Chi Minh City, Vietnam;
    \(^{2}\)Graduate University of Science and Technology, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Hanoi, Vietnam
  • Nguyen Quang Hien Ho Chi Minh City Institute of Physics, Vietnam Academy of Science and Technology, 01 Mac Dinh Chi St, Dist 01 Ho Chi Minh City, Vietnam
  • Hieu T. Nguyen-Truong Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam https://orcid.org/0000-0002-1609-5206
  • Hung M. Le Department of Chemistry, Washington State University, Pullman, Washington 99164, United States

DOI:

https://doi.org/10.15625/0868-3166/16343

Abstract

We calculate excitation spectra of cubic perovskites ATiO3 (A = Ca, Sr, Ba, Pb). The calculations are performed within the time-dependent density functional theory, including local field effects. The theoretical calculations show that the perovskites have a plasmon mode at around 12 eV, which is not observed in experiments.

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References

J. Hao, W. Si, X. X. Xi, R. Guo, A. S. Bhalla and L. E. Cross, Dielectric properties of pulsed-laser-deposited calcium titanate thin films, Appl. Phys. Lett. 76 (2000) 3100. DOI: https://doi.org/10.1063/1.126536

E. Chernova, O. Pacherova, D. Chvostova, A. Dejneka, T. Kocourek, M. Jelinek and M. Tyunina, Strain-controlled optical absorption in epitaxial ferroelectric BaTiO3 films, Appl. Phys. Lett. 106 (2015) 192903. DOI: https://doi.org/10.1063/1.4921083

A. Dejneka, D. Chvostova, O. Pacherova, T. Kocourek, M. Jelinek and M. Tyunina, Optical effects induced by epitaxial tension in lead titanate, Appl. Phys. Lett. 112 (2018) 031111. DOI: https://doi.org/10.1063/1.5013640

M. Tyunina, N. Nepomniashchaia, V. Vetokhina and A. Dejneka, Optics of epitaxial strained strontium titanate films, Appl. Phys. Lett. 117 (2020) 082901. DOI: https://doi.org/10.1063/5.0021461

M. Cardona, Optical Properties and Band Structure of SrTiO3 and BaTiO3 Phys. Rev. 140 (1965) A651. DOI: https://doi.org/10.1103/PhysRev.140.A651

D. B¨auerle, W. Braun, V. Saile, G. Spr¨ussel and E. E. Koch, Vacuum ultraviolet reflectivity and band structure of SrTiO3 and BaTiO3, Zeitschrift f¨ur Phys. B Condens. Matter 29 (1978) 179. DOI: https://doi.org/10.1007/BF01321179

K. Ueda, H. Yanagi, R. Noshiro, H. Hosono and H. Kawazoe, Vacuum ultraviolet reflectance and electron energy loss spectra of CaTiO3 J. Phys. Condens. Matter 10 (1998) 3669. DOI: https://doi.org/10.1088/0953-8984/10/16/018

S. Kohiki, M. Arai, H. Yoshikawa, S. Fukushima, M. Oku and Y. Waseda, Energy-loss structure in core-level photoemission satellites of SrTiO3, SrTiO3:La, and SrTiO3:Nb, Phys. Rev. B 62 (2000) 7964. DOI: https://doi.org/10.1103/PhysRevB.62.7964

S. Saha, T. P. Sinha and A. Mookerjee, Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3, Phys. Rev. B 62 (2000) 8828. DOI: https://doi.org/10.1103/PhysRevB.62.8828

Y.-x. Wang, W.-l. Zhong, C.-l. Wang and P.-l. Zhang, First principles study on the optical properties of cubic CaTiO3, Phys. Lett. A 291 (2001) 338. DOI: https://doi.org/10.1016/S0375-9601(01)00735-6

M. Arai, S. Kohiki, H. Yoshikawa, S. Fukushima, Y. Waseda and M. Oku, Photoelectron energy-loss functions of SrTiO3, BaTiO3, and TiO2: theory and experiment, Phys. Rev. B 65 (2002) 085101.

M.-Q. Cai, Z. Yin and M.-S. Zhang, First-principles study of optical properties of barium titanate, Appl. Phys. Lett. 83 (2003) 2805. DOI: https://doi.org/10.1063/1.1616631

G. Gupta, T. Nautiyal and S. Auluck, Optical properties of the compounds BaTiO3 and SrTiO3 Phys. Rev. B 69 (2004) 052101.

S.-D. Guo and B.-G. Liu, Electronic structures and optical dielectric functions of room temperature phases of SrTiO3 and BaTiO3, J. Appl. Phys. 110 (2011) 073525. DOI: https://doi.org/10.1063/1.3647315

S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha and W. G. Schmidt, Barium titanate ground- and excitedstate properties from first-principles calculations, Phys. Rev. B 83 (2011) 054112. DOI: https://doi.org/10.1103/PhysRevB.83.054112

S. M. Hosseini, T. Movlarooy and A. Kompany, First-principles study of the optical properties of PbTiO3, Eur. Phys. J. B - Condens. Matter Complex Syst. 46 (2005) 463. DOI: https://doi.org/10.1140/epjb/e2005-00275-3

H. T. Nguyen-Truong, Low-energy electron inelastic mean free path in materials, Appl. Phys. Lett. 108 (2016) 172901. DOI: https://doi.org/10.1063/1.4948248

H. T. Nguyen-Truong, B. Da, L. Yang, Z. Ding, H. Yoshikawa and S. Tanuma, Low-energy electron inelastic mean free path for monolayer graphene, Appl. Phys. Lett. 117 (2020) 033103. DOI: https://doi.org/10.1063/5.0016284

A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok, P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner and C. Draxl, Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory, J. Phys. Condens. Matter 26 (2014) 363202. DOI: https://doi.org/10.1088/0953-8984/26/36/363202

S. Tinte, M. G. Stachiotti, C. O. Rodriguez, D. L. Novikov and N. E. Christensen, Applications of the generalized gradient approximation to ferroelectric perovskites, Phys. Rev. B 58 (1998) 11959. DOI: https://doi.org/10.1103/PhysRevB.58.11959

B. J. Kennedy, C. J. Howard and B. C. Chakoumakos, Phase transitions in perovskite at elevated temperatures - a powder neutron diffraction study, J. Phys. Condens. Matter 11 (1999) 1479. DOI: https://doi.org/10.1088/0953-8984/11/6/012

Y. Kuroiwa, S. Aoyagi, A. Sawada, J. Harada, E. Nishibori, M. Takata and M. Sakata, Evidence for Pb-O Covalency in Tetragonal PbTiO3, Phys. Rev. Lett. 87 (2001) 217601. DOI: https://doi.org/10.1103/PhysRevLett.87.217601

M. Gatti, I. V. Tokatly and A. Rubio, Sodium: a charge-transfer insulator at high pressures, Phys. Rev. Lett. 104 (2010) 216404. DOI: https://doi.org/10.1103/PhysRevLett.104.216404

N. Vast, L. Reining, V. Olevano, P. Schattschneider and B. Jouffrey, Local Field Effects in the Electron Energy Loss Spectra of Rutile TiO2, Phys. Rev. Lett. 88 (2002) 037601. DOI: https://doi.org/10.1103/PhysRevLett.88.037601

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Published

15-01-2022

How to Cite

[1]
L. H. Phuc, N. Q. Hien, H. T. Nguyen-Truong and H. M. Le, Excitation Spectra of Cubic Perovskite Titanates, Comm. Phys. 32 (2022) 49. DOI: https://doi.org/10.15625/0868-3166/16343.

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Vol. 32 No. 1 (2022)

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Papers

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Received 04-08-2021
Accepted 19-09-2021
Published 15-01-2022

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