Share This Article:

First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO3 by Different Approximations

Abstract Full-Text HTML Download Download as PDF (Size:805KB) PP. 934-943
DOI: 10.4236/jmp.2011.29111    7,190 Downloads   13,492 Views   Citations
Author(s)    Leave a comment


The electronic structure, energy band structure, total density of states (DOS) and electronic density of perovskite SrTiO3 in the cubic phase are calculated by the using full potential-linearized augmented plane wave (FP-LAPW) method in the framework density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2k package. The calculated band structure shows a direct band gap of 2.5 eV at the Γ point in the Brillouin zone.The total DOS is compared with experimental x-ray photoemission spectra. From the DOS analysis, as well as charge-density studies, I have conclude that the bonding between Sr and TiO2 is mainly ionic and that the TiO2 entities bond covalently.The calculated band structure and density of state of SrTiO3 are in good agreement with theoretical and experimental results.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

H. Salehi, "First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO3 by Different Approximations," Journal of Modern Physics, Vol. 2 No. 9, 2011, pp. 934-943. doi: 10.4236/jmp.2011.29111.


[1] M. E. Lines and A. M. Glass, “Principles and Applications of Ferroelectrics and Related Materials,” Clarendon, Ox-ford, 1977.
[2] F. W. Lytle, “X-Ray Diffractometry of Low-Temperature Phase Transformations in Strontium Titanate,” Journal of Applied Physics, Vol. 35, No. 7, 1964, pp. 2212-2215. doi:10.1063/1.1702820
[3] R. Viana, P. Lunkenheimer, J. Hemberger, et al., “Di-electric Spectroscopy in SrTiO3,” Physical Review B, Vol. 50, No. 11, 1994, pp. 601-605. doi:10.1103/PhysRevB.50.601
[4] M. Cardona “Optical Properties and Band Structure of SrTiO3 andBaTiO3,” Physical Review, Vol. 140, No. 2A, 1965, pp. 651-655. doi:10.1103/PhysRev.140.A651
[5] D. Bauerle, W. Braun, V. Saile and G. Sprüssel, “Vacuum Ultraviolet Reflectivity and Band Structure of SrTiO3 and BaTiO3” Zeitschrift für Physik B, Vol. 29, No. 3, 1978, pp. 179-184.
[6] O. M. Nes, K. A. Müller and T. Suzuki, “Elastic Anoma-lies in the Quantum Paraelectric Regime of SrTiO3 This Article Has Been Downloaded from IOPscience,” Euro-phys. Lett, Vol. 19, 1992, p. 397.
[7] C. H. Perry, et al., “Infrared Studies of Perovskite Tita-nates,” Physical Review, Vol. 135, No. 2A, 1964, pp. 408-412. doi:10.1103/PhysRev.135.A408
[8] J. L. Servoin, et al., “Infrared Dispersion in SrTiO3 at High Temperature,” Physical Review B, Vol. 22, 1980, pp. 5501-5506. doi:10.1103/PhysRevB.22.5501
[9] K. A. Muller, et al., “Indication for a Novel Phase in the Quantum Paraelectric Regime of SrTiO3,” Zeitschrift für Physik B, Vol. 48, 1991, pp. 277-283.
[10] K. A. Muller and H. Burkard, “SrTiO3: An Intrinsic Quantum Paraelectric below 4 K,” Physical Review B, Vol. 19, No. 7, 1979, pp. 3593-3602. doi:10.1103/PhysRevB.19.3593
[11] W. Zhong and D. Vanderbilt, “Effect of Quantum Fluctu-ations on Structural Phase Transitions in SrTiO3 and Ba-TiO3,” Physical Review B, Vol. 53, No. 9, 1996, pp. 5047-5050. doi:10.1103/PhysRevB.53.5047
[12] W. G. Spitzer, R. C. Miller, D. A. Kleinman and L. E. Howarth, “Far Infrared Dielectric Dispersion in BaTiO3, SrTiO3, and TiO2,” Physical Review, Vol. 126, No. 10, 1962, pp. 1710-1721. doi:10.1103/PhysRev.126.1710
[13] W. Jauch and A. Palmer, “Anomalous Zero-Point Motion in SrTiO3: Results from γ-Ray Diffraction,” Physical Re-view B, Vol. 60, No. 5, 1999, pp. 2961-2963.
[14] P. A. Fleury, J. F. Scott and J. M. Worlock, “Soft Phonon Modes and the 110 K Phase Transition in SrTiO3,” Phys-ical Review Letters, Vol. 21, No. 1, 1968, pp. 16-19. doi:10.1103/PhysRevLett.21.16
[15] G. Shirane and Y. Yamada, “Lattice-Dynamical Study of the 110 K Phase Transition in SrTiO3,” Physical Review, Vol. 177, No. 2, 1969, pp. 858-863. doi:10.1103/PhysRev.177.858
[16] J. P. Perdew, J. A. Chevary, S. H. Vosko, et al., “Atoms, Molecules, Solids, and Surfaces: Applications of the Ge-neralized Gradient Approximation for Exchange and Correlation,” Physical Review B, Vol. 46, No. 11, 1992, pp. 6671-6687. doi:10.1103/PhysRevB.46.6671
[17] J. P. Perdew, “Generalized Gradiant Approximation for Exchange and Correlation. A Look Forward and Back-ward,” Physica B, Vol. 172, No. 1-2, 1991, pp. 1-6. doi:10.1016/0921-4526(91)90409-8
[18] R. D. King-Smith and D. Vanderbilt, “First-Principles Investigation of Ferroelectricity in Perovskite Com-pounds,” Physical Review B, Vol. 49, No. 9, 1994, pp. 5828-5844. doi:10.1103/PhysRevB.49.5828
[19] R. D. King-Smith and D. vanderbilt, “A First-Principles Pseudopotential Investigation of Ferroelectricity in Barium Titanate,” Ferroelectrics, Vol. 136, 1992, pp. 85-94.
[20] P. G. Perkins and D. M. Winter, “Calculation of Band Structures and Electronic Properties from Models of SrTiO3,” Journal of Physics C: Solid State Physics, Vol. 16, No. 18, 1983, pp. 3481-3492. doi:10.1088/0022-3719/16/18/018
[21] R. W. G. Wyckoff, “Crystal Structures,” 2nd Edition, Vol. 2, Chemical Catalog Company Incorporated, New York, 1964.
[22] P. Blaha and K. Schwarz, “WIEN2k,” Vienna University of Technology, Vienna, 2004.
[23] S. Sonali, T. P. Sinha and M. Abhijit, “Structural and Optical Properties of Paraelectric SrTiO3,” Journal of Physics: Condensed Matter, Vol. 12, No. 14, 2000, p. 3325. doi:10.1088/0953-8984/12/14/309
[24] D. Bagayoko, G. L. Zhao, J. D. Fan and J. T. Wang, “Ab Initio Calculations of the Electronic Structure and Optical Properties of Ferroelectric Tetragonal BaTiO3,” Journal of Physics: Condensed Matter, Vol. 10, No. 25, 1998, pp. 5645-5655. doi:10.1088/0953-8984/10/25/014

comments powered by Disqus

Copyright © 2018 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.