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Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase

Yıl 2014, Cilt: 27 Sayı: 4, 1093 - 1097, 11.06.2014

Bahattin Erdinc , M. Aycibin M. Secuk S. Gülebağlan E. Doğan H. Akkuş

Öz

The calculated results for the structural optimization, electronic band structure, total density of states and optical properties of rhombohedral NaCaF3 compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation, NaCaF3 crystal has a direct band transition. Moreover, optical properties of NaCaF3 were investigated using scissor approximation. For the first time, theoretical study of rhombohedral NaCaF3 crystal has been investigated.

Anahtar Kelimeler

Density functional theory Electronic band structur Optical properties.

Kaynakça

  • Edwardson, P. J., Boyer, L .L., Newman, R. L., Fox, D. H., Hardy, J. R., Flocken, J. W., Guenther, R. A., Mei, W., Phys. Rev. B, 39, 9738, (1989).
  • Chun-gang Duan, Mei, W. N., Jianjun Liu, Wei- Guo Yin, Hardy, J. R., Smith, R. W., Mehl, M. J., Boyer, L. L., Phys. Rev. B, 69, 033102, (2004).
  • Akkus, H., Erdinc, B., Phys. Status Solidi B, 246, 1334, (2009).
  • Gordon, R. G., Kim, Y. S., J. Chem. Phys., 56, 3122, (1972).
  • Flocken, J. W., Guenther, R. A., Hardyand, J. R. and Boyer, L. L., Phys. Rev. B, 31, 7252, (1985).
  • Boyer, L. L., Mehl, M. J., Mei, W. N., Chun-gang Duan, Flocken, J. W., Guenther, R. A., Hardy, J. R., Stokes, H.T., Edwardson, P. J., AIP Conf. Proc., 535, 364, (2000).
  • Boyer, L. L., Edwardson, P. J., Ferroelectrics, 104, 417, (1990).
  • Flocken, J. W., Mei, W. N., Mo, Z., Hardy, J. R., Boyer, L. L., Edwardson, P. J., Ferroelectrics, 111, 71, (1990).
  • Kulver, R., Guenther, R. A., Ferroelectrics, 189, 167, (1996).
  • Cheng Zhao-Nian, Jia Zheng-Ming, Xu Li and Chen Nian-Yi, Acta. Phys. Chim. Sin,. 10, 8, (1994).
  • Troullier, N., Martins, J. L., Phys. Rev. B, 43, 1993, (1990)
  • Fuchs, M., and Scheffler, M., Comput. Phys. Commun., 119, 67, (1999).
  • Kohn, W., and Sham, L. J., Phys. Rev., 140, A1133, (1965).
  • Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., Joannopoulos, J. D., Rev. Mod. Phys,. 64, 1045, (1992).
  • Gonze, X., Beuken, J.M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G. M., Sindic, L., Verstrate, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, P., Raty, J. Y., and Allan, D. C., Computational Materials Science, 25, 478, (2002).
  • Perdew, J. P., Burke, K., Ernzerhof, M., Phys. Rev. Lett., 77, 3865, (1996).
  • Monkhorst, H. J., Pack, J. D., Phys. Rev. B, 13, 5188, (1976).
  • Fox, M., Optical Properties of Solids, Oxford University Press, Oxford, UK, (2002).
  • Hughes, J. L. P., Sipe, J. E., Phys. Rev. B, 53, 10751, (1996).
  • Philipp, H. R., and Ehrenreich, H., Rev. Mod. Phys., 28, 172, (1963).

Yıl 2014, Cilt: 27 Sayı: 4, 1093 - 1097, 11.06.2014

Bahattin Erdinc , M. Aycibin M. Secuk S. Gülebağlan E. Doğan H. Akkuş

Öz

Kaynakça

  • Edwardson, P. J., Boyer, L .L., Newman, R. L., Fox, D. H., Hardy, J. R., Flocken, J. W., Guenther, R. A., Mei, W., Phys. Rev. B, 39, 9738, (1989).
  • Chun-gang Duan, Mei, W. N., Jianjun Liu, Wei- Guo Yin, Hardy, J. R., Smith, R. W., Mehl, M. J., Boyer, L. L., Phys. Rev. B, 69, 033102, (2004).
  • Akkus, H., Erdinc, B., Phys. Status Solidi B, 246, 1334, (2009).
  • Gordon, R. G., Kim, Y. S., J. Chem. Phys., 56, 3122, (1972).
  • Flocken, J. W., Guenther, R. A., Hardyand, J. R. and Boyer, L. L., Phys. Rev. B, 31, 7252, (1985).
  • Boyer, L. L., Mehl, M. J., Mei, W. N., Chun-gang Duan, Flocken, J. W., Guenther, R. A., Hardy, J. R., Stokes, H.T., Edwardson, P. J., AIP Conf. Proc., 535, 364, (2000).
  • Boyer, L. L., Edwardson, P. J., Ferroelectrics, 104, 417, (1990).
  • Flocken, J. W., Mei, W. N., Mo, Z., Hardy, J. R., Boyer, L. L., Edwardson, P. J., Ferroelectrics, 111, 71, (1990).
  • Kulver, R., Guenther, R. A., Ferroelectrics, 189, 167, (1996).
  • Cheng Zhao-Nian, Jia Zheng-Ming, Xu Li and Chen Nian-Yi, Acta. Phys. Chim. Sin,. 10, 8, (1994).
  • Troullier, N., Martins, J. L., Phys. Rev. B, 43, 1993, (1990)
  • Fuchs, M., and Scheffler, M., Comput. Phys. Commun., 119, 67, (1999).
  • Kohn, W., and Sham, L. J., Phys. Rev., 140, A1133, (1965).
  • Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., Joannopoulos, J. D., Rev. Mod. Phys,. 64, 1045, (1992).
  • Gonze, X., Beuken, J.M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G. M., Sindic, L., Verstrate, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, P., Raty, J. Y., and Allan, D. C., Computational Materials Science, 25, 478, (2002).
  • Perdew, J. P., Burke, K., Ernzerhof, M., Phys. Rev. Lett., 77, 3865, (1996).
  • Monkhorst, H. J., Pack, J. D., Phys. Rev. B, 13, 5188, (1976).
  • Fox, M., Optical Properties of Solids, Oxford University Press, Oxford, UK, (2002).
  • Hughes, J. L. P., Sipe, J. E., Phys. Rev. B, 53, 10751, (1996).
  • Philipp, H. R., and Ehrenreich, H., Rev. Mod. Phys., 28, 172, (1963).
Toplam 20 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Mühendislik
Bölüm Physics
Yazarlar

Bahattin Erdinc

M. Aycibin

M. Secuk

S. Gülebağlan

E. Doğan

H. Akkuş

Yayımlanma Tarihi 11 Haziran 2014
Yayımlandığı Sayı Yıl 2014 Cilt: 27 Sayı: 4

Kaynak Göster

APA Erdinc, B., Aycibin, M., Secuk, M., Gülebağlan, S., vd. (2014). Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase. Gazi University Journal of Science, 27(4), 1093-1097.
AMA Erdinc B, Aycibin M, Secuk M, Gülebağlan S, Doğan E, Akkuş H. Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase. Gazi University Journal of Science. Kasım 2014;27(4):1093-1097.
Chicago Erdinc, Bahattin, M. Aycibin, M. Secuk, S. Gülebağlan, E. Doğan, ve H. Akkuş. “Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase”. Gazi University Journal of Science 27, sy. 4 (Kasım 2014): 1093-97.
EndNote Erdinc B, Aycibin M, Secuk M, Gülebağlan S, Doğan E, Akkuş H (01 Kasım 2014) Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase. Gazi University Journal of Science 27 4 1093–1097.
IEEE B. Erdinc, M. Aycibin, M. Secuk, S. Gülebağlan, E. Doğan, ve H. Akkuş, “Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase”, Gazi University Journal of Science, c. 27, sy. 4, ss. 1093–1097, 2014.
ISNAD Erdinc, Bahattin vd. “Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase”. Gazi University Journal of Science 27/4 (Kasım 2014), 1093-1097.
JAMA Erdinc B, Aycibin M, Secuk M, Gülebağlan S, Doğan E, Akkuş H. Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase. Gazi University Journal of Science. 2014;27:1093–1097.
MLA Erdinc, Bahattin vd. “Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase”. Gazi University Journal of Science, c. 27, sy. 4, 2014, ss. 1093-7.
Vancouver Erdinc B, Aycibin M, Secuk M, Gülebağlan S, Doğan E, Akkuş H. Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase. Gazi University Journal of Science. 2014;27(4):1093-7.