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Year 2018, , 116 - 126, 29.12.2018

Ahmet Bicer , Gokhan Surucu

https://doi.org/10.29002/asujse.451444

Abstract

References

  • [1] M. Vališka, J. Pospíšil, J. Prokleška, M. Diviš, A. Rudajevová, and V. Sechovský, Journal of the Physical Society of Japan, 81 (10) (2012) 104715.
  • [2] I.R. Shein and A.L. Ivanovskii, Intermetallics, 26 (2012) 1-7.
  • [3] I.R. Shein, Physica B, 406 (2011) 3525–3530.
  • [4] I.R. Shein and A.L. Ivanovskii, Phys. Rev. B, 83 (2011) 104501.
  • [5] V.V. Bannikov, I.R. Shein, A.L. Ivanovskii, Physica B, 407 (2012) 271–275.
  • [6] I.R. Shein and A.L. Ivanovskii, Phys. Rev. B, 84 (2011) 184509.
  • [7] I.R. Shein and A.L. Ivanovskii, J Supercond Nov Magn, 25 (2012) 151–154.
  • [8] E.D. Billington, S.A. Nickau, T. Farley, J.R. Ward, R.F. Sperring, T.E. Millichamp, and S.B. Dugdale, Journal of the Physical Society of Japan, 83(4) (2014) 044710.
  • [9] M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys.: Condens. Matter, 14 (11) (2002) 2717.
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  • [15] J.H. Xu and A.J. Freeman, Phys. Rev. B, 40 (1989) 11927.
  • [16] J. Sun, H.T. Wang and N.B. Ming, Appl. Phys. Lett., 84 (2004) 4544.
  • [17] Y. Shena and Z. Zhou, J. Appl. Phys., 103 (2008) 074113.
  • [18] M. Dadsetani and A. Pourghazi, Phys. Rev. B, 73 (2006) 195102.
  • [19] F. Wooten, Optical Properties of Solids (Academic, New York, 1972).
  • [20] N. Korozlu, K. Colakoglu and E. Deligoz, J. Phys.: Condens. Matter, 21 (2009) 175406.
  • [21] R. Khenata, A. Bouhemadou, M. Sahnoun, A.H. Reshak, H. Baltache and M. Rabah, Comput. Mater. Sci., 38 (2006) 29.
  • [22] B. Montanari, N.M. Harrison, Chem. Phys. Lett., 364 (2002) 528-534.
  • [23] S. de Gironcoli, S. dal Corso, A. Giannozzi, P. Rev. Mod. Phys., 73 (2001) 515-562.

The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study

Year 2018, , 116 - 126, 29.12.2018

Ahmet Bicer , Gokhan Surucu

https://doi.org/10.29002/asujse.451444

Abstract

The electronic, optical, and lattice-dynamical properties of YIr2X2(X=Si,
Ge) compounds are investigated using the first-principles plane-wave
pseudopotential method within the GGA approximation. In particular, the lattice
constant, density of state, dielectric constant, refractive index and phonon
properties are calculated and discussed. The calculated lattice parameters are
in good agreement with previous experimental and theoretical data, whereas the
formation enthalpies of the compounds are -1.149 and -0.841 eV/f.u. indicating
that the compounds are stable in the body-centered tetragonal structure. In
addition, real and imaginary parts of the static dielectric constant are 52.26
and 72.68, respectively.

Keywords

Refractive Index Dielectric Function Phonon Density Functional Theory

References

  • [1] M. Vališka, J. Pospíšil, J. Prokleška, M. Diviš, A. Rudajevová, and V. Sechovský, Journal of the Physical Society of Japan, 81 (10) (2012) 104715.
  • [2] I.R. Shein and A.L. Ivanovskii, Intermetallics, 26 (2012) 1-7.
  • [3] I.R. Shein, Physica B, 406 (2011) 3525–3530.
  • [4] I.R. Shein and A.L. Ivanovskii, Phys. Rev. B, 83 (2011) 104501.
  • [5] V.V. Bannikov, I.R. Shein, A.L. Ivanovskii, Physica B, 407 (2012) 271–275.
  • [6] I.R. Shein and A.L. Ivanovskii, Phys. Rev. B, 84 (2011) 184509.
  • [7] I.R. Shein and A.L. Ivanovskii, J Supercond Nov Magn, 25 (2012) 151–154.
  • [8] E.D. Billington, S.A. Nickau, T. Farley, J.R. Ward, R.F. Sperring, T.E. Millichamp, and S.B. Dugdale, Journal of the Physical Society of Japan, 83(4) (2014) 044710.
  • [9] M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys.: Condens. Matter, 14 (11) (2002) 2717.
  • [10] T.H. Fischer, J. Almlof, J. Phys. Chem., 96 (1992) 9768.
  • [11] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 77 (1996) 3865.
  • [12] N. Troullier, J.L. Martins, Phys. Rev. B, 43 (1993) 1991.
  • [13] H.J. Monkhorst, J.D. Pack, Phys. Rev. B, 13 (1976) 5188.
  • [14] J.H. Xu, T. Oguchi and A.J. Freeman, Phys. Rev. B, 35 (1987) 6940.
  • [15] J.H. Xu and A.J. Freeman, Phys. Rev. B, 40 (1989) 11927.
  • [16] J. Sun, H.T. Wang and N.B. Ming, Appl. Phys. Lett., 84 (2004) 4544.
  • [17] Y. Shena and Z. Zhou, J. Appl. Phys., 103 (2008) 074113.
  • [18] M. Dadsetani and A. Pourghazi, Phys. Rev. B, 73 (2006) 195102.
  • [19] F. Wooten, Optical Properties of Solids (Academic, New York, 1972).
  • [20] N. Korozlu, K. Colakoglu and E. Deligoz, J. Phys.: Condens. Matter, 21 (2009) 175406.
  • [21] R. Khenata, A. Bouhemadou, M. Sahnoun, A.H. Reshak, H. Baltache and M. Rabah, Comput. Mater. Sci., 38 (2006) 29.
  • [22] B. Montanari, N.M. Harrison, Chem. Phys. Lett., 364 (2002) 528-534.
  • [23] S. de Gironcoli, S. dal Corso, A. Giannozzi, P. Rev. Mod. Phys., 73 (2001) 515-562.
There are 23 citations in total.

Details

Primary Language English
Subjects Engineering
Journal Section Research Article
Authors

Ahmet Bicer 0000-0002-7743-6078

Gokhan Surucu

Publication Date December 29, 2018
Submission Date August 6, 2018
Acceptance Date September 17, 2018
Published in Issue Year 2018

Cite

APA Bicer, A., & Surucu, G. (2018). The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study. Aksaray University Journal of Science and Engineering, 2(2), 116-126. https://doi.org/10.29002/asujse.451444

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