Research Article
Abstract
References
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- [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.
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- [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.
The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study
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.
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 | |
| Publication Date | December 29, 2018 |
| Submission Date | August 6, 2018 |
| Acceptance Date | September 17, 2018 |
| Published in Issue | Year 2018 Volume: 2 Issue: 2 |
Aksaray J. Sci. Eng. | e-ISSN: 2587-1277 | Period: Biannually | Founded: 2017 | Publisher: Aksaray University | https://asujse.aksaray.edu.tr
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