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Electronic and Elastic Properties of CsCaF3 Doped with Vanadium

Year 2017, Volume: 1 Issue: 1, 1 - 7, 30.04.2017

Abstract

In this paper, we applied Density Functional Theory to see effect of doped vanadium (V) element on physical properties of CsCaF3 compound by Wien2k software. Perdew-Burke-Ernzerhof General Gradient approximation was used for exchange-correlation energy. We observed that when CsCaF3 compound doped with Vanadium, value of energy band gap gets smaller around 1eV as expected. In addition, we calculated and interpreted how the density of states was formed by atoms. Moreover, the compound has indirect band transition and it is classified as a semiconductor. Furthermore, calculated elastic constant verify mechanic stability conditions for cubic structure. Moreover, anisotropy factor is bigger than unity means material is anisotropic.

References

  • Avram, C.N., Brik, M.G., 2004. Fine structure of V2+ energy level in CsCaF3. J Lumin, 108: 319-322.
  • Avram, C.N., Brik, M.G., Tanaka, I., Avram, N.M., 2005. Electron-phonon interaction in the V 2+:CsCaF 3 laser crystal: geometry of the [VF 6] 4- complex in the 4T 2g excited state. Physica B, 355: 164-171.
  • Aycibin, M., Erdinc, B., 2015. DFT Study of CsCaF3: Eu. Gazi University Journal of Science, 29: 273-278.
  • Babu, K.E., Veeraiah, A., Swamy, D.T., Veeraiah, V., 2012. First-Principles Study Of Electronic Structure And Optical Properties Of Cubic Perovskite CsCaF3, Chinese Phys Lett, 29: 11.
  • Blaha, K.S.P., Madsen, G.K.H. Kvasnicka, D., Luitz, J., 2001. An Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Austria.
  • Brauch, U., Durr, U., 1985. Vibronic laser action Of V2+: CsCaF3. Opt Commun, 55: 35-40.
  • Dreizler, R.M., Gross, E.K.U., 1990. Density Functional Theory, Springer-Verlag, Berlin , Heidelberg.
  • Ghebouli, B., Ghebouli, M.A., Bouhemadou, A., Fatmi, M., Khenata, R., Rached, D., Ouahrani, T., Bin-Omran, S., 2012. Theoretical prediction of the structural, elastic, electronic, optical and thermal properties of the cubic perovskites CsXF3(X = Ca, Sr And Hg) under pressure effect, Solid State Sci, 14(7): 903-913.
  • Grimvall, G., 1999. Thermophysical properties of materials, Elsevier, North-Holland Amsterdam. Pugh, S.F., 1954. Philos. Mag. 45: 823-843.
  • Hu, Y.X., Wu, S.Y., Wang, X.F., Li, L.L., 2009. Studies of the G factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites. Pramana-J Phys, 72: 989-997.
  • Jamal, M., 2012. Cubic-elastic, http://www.WIEN2k.at/reg_user/unsupported/cubic-elast/
  • Ma, C.G., Brik, M.G., 2012. Hybrid density-functional calculations of structural, elastic and electronic properties for a series of cubic perovskites CsMF3(M = Ca, Cd, Hg, And Pb). Computational Materials Science, 58: 101-112
  • Meziani, A., Belkhir, H., 2012. First-principles calculations of structural, elastic and electronic properties of CsCaF3 compound. Computational Materials Science, 61: 67-70.
  • Murtaza, G., Ahmad, I., Afaq, A., 2013. Shift of indirect to direct bandgap in going from K to Cs in MCaF3 (M = K, Rb, Cs). Solid State Sci., 16:152-157.
  • Pugh, S.F., 1954. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag., 45: 823-843.
  • Ronda, R.C., 2008. Emission and Excitation Mechanisms of Phosphors, in Luminescence: From Theory to Applications (Ed C. Ronda), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany.
Year 2017, Volume: 1 Issue: 1, 1 - 7, 30.04.2017

Abstract

References

  • Avram, C.N., Brik, M.G., 2004. Fine structure of V2+ energy level in CsCaF3. J Lumin, 108: 319-322.
  • Avram, C.N., Brik, M.G., Tanaka, I., Avram, N.M., 2005. Electron-phonon interaction in the V 2+:CsCaF 3 laser crystal: geometry of the [VF 6] 4- complex in the 4T 2g excited state. Physica B, 355: 164-171.
  • Aycibin, M., Erdinc, B., 2015. DFT Study of CsCaF3: Eu. Gazi University Journal of Science, 29: 273-278.
  • Babu, K.E., Veeraiah, A., Swamy, D.T., Veeraiah, V., 2012. First-Principles Study Of Electronic Structure And Optical Properties Of Cubic Perovskite CsCaF3, Chinese Phys Lett, 29: 11.
  • Blaha, K.S.P., Madsen, G.K.H. Kvasnicka, D., Luitz, J., 2001. An Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Austria.
  • Brauch, U., Durr, U., 1985. Vibronic laser action Of V2+: CsCaF3. Opt Commun, 55: 35-40.
  • Dreizler, R.M., Gross, E.K.U., 1990. Density Functional Theory, Springer-Verlag, Berlin , Heidelberg.
  • Ghebouli, B., Ghebouli, M.A., Bouhemadou, A., Fatmi, M., Khenata, R., Rached, D., Ouahrani, T., Bin-Omran, S., 2012. Theoretical prediction of the structural, elastic, electronic, optical and thermal properties of the cubic perovskites CsXF3(X = Ca, Sr And Hg) under pressure effect, Solid State Sci, 14(7): 903-913.
  • Grimvall, G., 1999. Thermophysical properties of materials, Elsevier, North-Holland Amsterdam. Pugh, S.F., 1954. Philos. Mag. 45: 823-843.
  • Hu, Y.X., Wu, S.Y., Wang, X.F., Li, L.L., 2009. Studies of the G factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites. Pramana-J Phys, 72: 989-997.
  • Jamal, M., 2012. Cubic-elastic, http://www.WIEN2k.at/reg_user/unsupported/cubic-elast/
  • Ma, C.G., Brik, M.G., 2012. Hybrid density-functional calculations of structural, elastic and electronic properties for a series of cubic perovskites CsMF3(M = Ca, Cd, Hg, And Pb). Computational Materials Science, 58: 101-112
  • Meziani, A., Belkhir, H., 2012. First-principles calculations of structural, elastic and electronic properties of CsCaF3 compound. Computational Materials Science, 61: 67-70.
  • Murtaza, G., Ahmad, I., Afaq, A., 2013. Shift of indirect to direct bandgap in going from K to Cs in MCaF3 (M = K, Rb, Cs). Solid State Sci., 16:152-157.
  • Pugh, S.F., 1954. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag., 45: 823-843.
  • Ronda, R.C., 2008. Emission and Excitation Mechanisms of Phosphors, in Luminescence: From Theory to Applications (Ed C. Ronda), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany.
There are 16 citations in total.

Details

Subjects Environmental Sciences
Journal Section Research Article
Authors

Naciye Ece This is me

Murat Aycibin This is me

Publication Date April 30, 2017
Submission Date February 13, 2017
Published in Issue Year 2017 Volume: 1 Issue: 1

Cite

Vancouver Ece N, Aycibin M. Electronic and Elastic Properties of CsCaF3 Doped with Vanadium. TUBID. 2017;1(1):1-7.