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Investigation of Structural, Electronic and Optical Properties of KCdF3

Published: 10 March 2013
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Abstract

The structural, electronic and optical properties of KCdF3 are investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The calculated lattice parameters have been compared to experimental results and demonstrated to be in good agreement with them. The calculated electronic band structure of cubic KCdF3 shows that crystal has a indirect forbidden band gap with value of 2.95 eV from the high symmetry point R to gamma point in the first Brillouin Zone (BZ). The optical spectra are investigated under the scissor approximation in the photon energy range, up to 30 eV. The dielectric function and some optical constants such as energy loss functions, reflectivity, extinction, and absorption coefficients, effective number of valance electrons and refractive index are calculated.

Published in American Journal of Modern Physics (Volume 2, Issue 2)
DOI 10.11648/j.ajmp.20130202.18
Page(s) 77-80
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2013. Published by Science Publishing Group

Keywords

Density functional theory, Electronic structure, Optical properties

References
[1] C.-g. Duan, W. N. Mei, J. Liu, W.-G. Yin, J. R. Hardy, R. W. Smith, M. J. Mehl, and L. L. Boyer, "Electronic properties of NaCdF3: A first-principles prediction," Phys. Rev. B, vol. 69 (2004) pp. 033102-1- 033102-4.
[2] A. Gektin, I. Krasovitskaya, and N. Shiran, "High-temperature thermoluminescence of KMgF3-based crystals," Journal of Luminescence, vol. 72–74 (1997) pp. 664-666.
[3] M. Mortier, I. Gesland, and M. Rousseau, "Experimental and theoretical study of second-order Raman scattering in BaLiF3," Solid State Commun., vol. 89 (1994) pp. 369-371.
[4] M. Hidaka, S. Hosogi,, M. Ono and K. Horai, "Structural phase transitions in KCdF3," Solid State Commun., vol. 23 (1977) pp. 503-506.
[5] B. Huang, J. M. Hong, X. T. Chen, Z. You, and X. Z. You, "Mild solvothermal synthesis of KZnF3 and KCdF3 nanocrystals," Materials Letters, vol. 59 (2005) pp. 430-433.
[6] M. Hidaka, and S. Hosogi, "The crystal structure of KCdF3 ," J. Phys. France, vol. 43 (1982) pp. 1227-1232.
[7] M. Hidaka, Z. Y. Zhou, and S. Yamashita, "Structural phase transitions in KCdF3 and K0.5Rb0.5CdF3," A Multinational Journal, vol. 20 (1990) pp. 83-94.
[8] M. Rousseau, J. Y. Gesland, J. Julliard, J. Nouet, J. Zarembowitch, and A. Zarembowitch, "Crystallographic, elastic, and Raman scattering investigations of structural phase transitions in RbCdF3 and TlCdF3," Phys. Rev. B, vol. 12 (1975) pp. 1579-1590.
[9] C. N. W. Darlington, "Phase transitions in KCdF3," J. Phys. C: Solid State Phys., vol. 17 (1984) pp. 2859-2868.
[10] W. Kleemann, J. Y. Gesland, and J. Nouet, "Linear birefringence studies of structural phase transitions of KCdF3," Solid State Communications, vol. 26 (1978) pp. 583-588.
[11] G. A. Geguzina, "Interatomic Bond Strains—Phase Transition Temperatures Correlations for Perovskite Compounds," Integrated Ferroelectrics, vol. 64 (2004) pp. 61-68.
[12] R. L. Moreira, and A. Dias, " Comment on prediction of lattice constant in cubic perovskites," J. Phys. Chem. Solids, vol. 68 (2007) p. 1617-1622.
[13] J. P. Perdew, K. Burke and M. Ernzerhof, "Generalized Gradient Approximation Made Simple," Phys. Rev. Lett. , vol. 77 (1996) pp. 3865-3868.
[14] N. Troullier and J. L. Martins, "Efficient Pseudopotentials for Plane-Wave Calculations.," Phys. Rev. B, vol. 43 (1991) pp. 1993-2006.
[15] M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, " Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. , vol. 64 (1992) pp. 1045-1097.
[16] W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects," Phys. Rev. , vol. 140 (1965) pp. A1133- A1138.
[17] X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstrate, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J. Y. Raty, D. C. Allan, "First-principle computation of material properties: the ABINIT software project," Computational Materials Science, vol. 25 (2002) pp. 478-492.
[18] H. J. Monkhorst and J. D. Pack, "Special points for Brillouin-zone integrations," Phys. Rev. B, vol. 13 (1976) pp. 5188-5192.
[19] J. L. P. Hughes and J. E. Sipe, "Calculation of second-order optical response in semiconductors," Phys. Rev. B, vol. 53 (1996) pp. 10751-10763.
[20] Y. Chornodolskyy, S. Syrotyuk, G. Stryganyuk, A. Voloshinovskii,and P. Rodnyi, "Electronic energy structure and core –valance luminescence of ABX3 (A=K, Rb, Cs; B=Ca; X=F) crystals," Journal of Physical Studies, vol. 4 (2007) pp. 421-426.
[21] M. Fox, Optical Properties of Solids. Oxford University Press, Oxford, UK, 2002, pp. 2-7.
[22] H. R. Philipp, and H. Ehrenreich, "Optical Properties of Semiconductors," Phys. Rev., vol. 129 (1963) pp. 1550-1560.
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  • APA Style

    M. Nurullah Secuk, Emel Kilit Dogan, urat Aycibin, Bahattin Erdinc, Harun Akkus. (2013). Investigation of Structural, Electronic and Optical Properties of KCdF3. American Journal of Modern Physics, 2(2), 77-80. https://doi.org/10.11648/j.ajmp.20130202.18

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    ACS Style

    M. Nurullah Secuk; Emel Kilit Dogan; urat Aycibin; Bahattin Erdinc; Harun Akkus. Investigation of Structural, Electronic and Optical Properties of KCdF3. Am. J. Mod. Phys. 2013, 2(2), 77-80. doi: 10.11648/j.ajmp.20130202.18

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    AMA Style

    M. Nurullah Secuk, Emel Kilit Dogan, urat Aycibin, Bahattin Erdinc, Harun Akkus. Investigation of Structural, Electronic and Optical Properties of KCdF3. Am J Mod Phys. 2013;2(2):77-80. doi: 10.11648/j.ajmp.20130202.18

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  • @article{10.11648/j.ajmp.20130202.18,
      author = {M. Nurullah Secuk and Emel Kilit Dogan and urat Aycibin and Bahattin Erdinc and Harun Akkus},
      title = {Investigation of Structural, Electronic and Optical Properties of KCdF3},
      journal = {American Journal of Modern Physics},
      volume = {2},
      number = {2},
      pages = {77-80},
      doi = {10.11648/j.ajmp.20130202.18},
      url = {https://doi.org/10.11648/j.ajmp.20130202.18},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajmp.20130202.18},
      abstract = {The structural, electronic and optical properties of KCdF3 are investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The calculated lattice parameters have been compared to experimental results and demonstrated to be in good agreement with them. The calculated electronic band structure of cubic KCdF3 shows that crystal has a indirect forbidden band gap with value of 2.95 eV from the high symmetry point R to gamma point in the first Brillouin Zone (BZ). The optical spectra are investigated under the scissor approximation in the photon energy range, up to 30 eV. The dielectric function and some optical constants such as energy loss functions, reflectivity, extinction, and absorption coefficients, effective number of valance electrons and refractive index are calculated.},
     year = {2013}
    }
    

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  • TY  - JOUR
    T1  - Investigation of Structural, Electronic and Optical Properties of KCdF3
    AU  - M. Nurullah Secuk
    AU  - Emel Kilit Dogan
    AU  - urat Aycibin
    AU  - Bahattin Erdinc
    AU  - Harun Akkus
    Y1  - 2013/03/10
    PY  - 2013
    N1  - https://doi.org/10.11648/j.ajmp.20130202.18
    DO  - 10.11648/j.ajmp.20130202.18
    T2  - American Journal of Modern Physics
    JF  - American Journal of Modern Physics
    JO  - American Journal of Modern Physics
    SP  - 77
    EP  - 80
    PB  - Science Publishing Group
    SN  - 2326-8891
    UR  - https://doi.org/10.11648/j.ajmp.20130202.18
    AB  - The structural, electronic and optical properties of KCdF3 are investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The calculated lattice parameters have been compared to experimental results and demonstrated to be in good agreement with them. The calculated electronic band structure of cubic KCdF3 shows that crystal has a indirect forbidden band gap with value of 2.95 eV from the high symmetry point R to gamma point in the first Brillouin Zone (BZ). The optical spectra are investigated under the scissor approximation in the photon energy range, up to 30 eV. The dielectric function and some optical constants such as energy loss functions, reflectivity, extinction, and absorption coefficients, effective number of valance electrons and refractive index are calculated.
    VL  - 2
    IS  - 2
    ER  - 

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Author Information
  • Physics Department, Faculty of Science, Yuzuncu Yil University, 65080, Van, Turkey

  • Physics Department, Faculty of Science, Yuzuncu Yil University, 65080, Van, Turkey

  • Physics Department, Faculty of Science, Yuzuncu Yil University, 65080, Van, Turkey

  • Physics Department, Faculty of Science, Yuzuncu Yil University, 65080, Van, Turkey

  • Physics Department, Faculty of Science, Yuzuncu Yil University, 65080, Van, Turkey

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