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First principles study of the vibrational, dielectric and thermal properties of SrClF

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Abstract

SrClF is an important optical crystal and has many technological applications. In this work, vibrational, dielectric and thermal properties of SrClF were investigated by density functional perturbation calculation. The calculated Born effective charges are close to their nominal ionic charges, revealing the ionic characteristic of SrClF. Group theory analysis indicates that there are two E u and A 2u infrared modes at the Brillouin zone center of SrClF. The LO-TO splitting of these infrared modes were calculated and discussed and their vibrational modes were sketched. Static dielectric constants were studied, which show that SrClF has a larger ionic dielectric contribution than its electrons. Its birefringence was calculated and the infrared reflectance spectra were simulated, which can be used to explain the experimental findings. Based on the computed phonon dispersion curves, the lattice heat capacity, the Grüneisen parameter and the thermal expansion coefficient as functions of temperature were predicted.

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References

  1. R.W.G. Wyckoff, Crystal Structures (Krieger, Malabar, 1986)

  2. M.K. Crawford, L.H. Brixner, K. Somaiah, J. Appl. Phys. 66, 3758 (1989)

    Article  ADS  Google Scholar 

  3. H. Riesen, W.A. Kaczmarek, Inorg. Chem. 46, 7235 (2007)

    Article  Google Scholar 

  4. M. Sonada, M. Takano, J. Miyahara, H. Kato, Radiology 148, 833 (1983)

    Article  Google Scholar 

  5. Y.R. Shen, U. Englisch, L. Chudinovskikh, F. Porsch, R. Haberkorn, H.P. Beck, W.B. Holzapfel, J. Phys.: Condens. Matter 6, 3197 (1994)

    ADS  Google Scholar 

  6. F. Decremps, M. Fischer, A. Polian, M. Sieskind, Eur. Phys. J. B 5, 7 (1998)

    Article  ADS  Google Scholar 

  7. F. Decremps, M. Fischer, A. Polian, J.P. Itié, M. Sieskind, Eur. Phys. J. B 9, 49 (1999)

    Article  ADS  Google Scholar 

  8. G. Kalpana, B. Palanivel, I.B.S. Banu, Phys. Rev. B 56, 3532 (1997)

    Article  ADS  Google Scholar 

  9. V. Kanchana, G. Vaitheeswaran, M. Rajagopalan, J. Phys.: Condens. Matter 15, 1677 (2003)

    ADS  Google Scholar 

  10. A.H. Reshak, Z. Charifi, H. Baaziz, Solid State Electron. 51, 1133 (2007)

    Article  ADS  Google Scholar 

  11. N. Yedukondalu, K.R. Babu, C. Bheemalingam, D.J. Singh, G. Vaitheeswaran, V. Kanchana, Phys. Rev. B 83, 165117 (2011)

    Article  ADS  Google Scholar 

  12. J. Zhang, S. Huang, W. Qin, D. Gao, J. Yu, J. Lumin. 53, 275 (1992)

    Article  Google Scholar 

  13. B. Lorenz, Y.R. Shen, W.B. Holzapfel, High Pressure Res. 12, 91 (1994)

    Article  ADS  Google Scholar 

  14. M. Kibler, J.C. Gacon, G. Grenet, B. Jacquier, L.C. Brunel, Phys. Stat. Sol. B 124, 731 (1984)

    Article  ADS  Google Scholar 

  15. B.R. Jovanić, B. Radenković, L.D. Zeković, Solid State Commun. 101, 119 (1997)

    Article  ADS  Google Scholar 

  16. R. Jaaniso, H. Bill, J. Phys.: Condens. Matter 5, 5921 (1993)

    ADS  Google Scholar 

  17. V. Kisand, R. Kink, I. Kink, R. Jaaniso, I. Martinson, Phys. Stat. Sol. B 239, 246 (2003)

    Article  ADS  Google Scholar 

  18. R.C. Baetzold, Phys. Rev. B 46, 7994 (1992)

    Article  ADS  Google Scholar 

  19. R.C. Baetzold, K.S. Song, Phys. Rev. B 48, 14907 (1993)

    Article  ADS  Google Scholar 

  20. J.F. Scott, J. Chem. Phys. 49, 2766 (1968)

    Article  ADS  Google Scholar 

  21. M. Sieskind, J.C. Boulou, A. Fettouhi, D. Ayachour, Mater. Res. Bull. 35, 1897 (2000)

    Article  Google Scholar 

  22. H.L. Bhat, M.R. Srinivasan, S.R. Girisha, A.H.R. Rao, P.S. Narayanan, Indian J. Pure Appl. Phys. 15, 74 (1977)

    Google Scholar 

  23. D. Ayachour, M. Sieskind, P. Geist, Phys. Stat. Sol. B 166, 43 (1991)

    Article  ADS  Google Scholar 

  24. F.E. Hassan, H. Akbarzadesh, S.J. Hashemifar, A. Mokhtari, J. Phys. Chem. Solids 65, 1871 (2004)

    Article  ADS  Google Scholar 

  25. A.H. Reshak, Z. Charifi, H. Baaziz, Physica B 403, 711 (2008)

    Article  ADS  Google Scholar 

  26. M. Fischer, A. Polian, M. Sieskind, J. Phys.: Condens. Matter 6, 10407 (1994)

    ADS  Google Scholar 

  27. V. Kanchana, N. Yedukondalu, G. Vaitheeswaran, Philos. Mag. 93, 3563 (2013)

    Article  ADS  Google Scholar 

  28. K.R. Balasubramanian, T.M. Haridasan, J. Phys. Chem. Solids 42, 667 (1981)

    Article  ADS  Google Scholar 

  29. R. Mittal, S.L. Chaplot, A. Sen, S.N. Achary, A.K. Tyagi, Phys. Rev. B 67, 134303 (2003)

    Article  ADS  Google Scholar 

  30. P. Labéguerie, F. Pascale, M. Mérawa, C. Zicovich-Wilson, N. Makhouki, R. Dovesi, Eur. Phys. J. B 43, 453 (2005)

    Article  ADS  Google Scholar 

  31. V. Kanchana, N. Yedukondalu, G. Vaitheeswaran, AIP Conf. Proc. 1665, 090009 (2015)

    Article  Google Scholar 

  32. M.D. Segall, P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys: Condens. Matter 14, 2717 (2002)

    ADS  Google Scholar 

  33. J.P. Perdew, A. Ruzsinszky, G.B.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100, 136406 (2008)

    Article  ADS  Google Scholar 

  34. J.S. Lin, A. Qteish, M.C. Payne, V. Heine, Phys. Rev. B 47, 4174 (1993)

    Article  ADS  Google Scholar 

  35. H.J. Monkhorst, J.D. Pack, Phys. Rev. B. 13, 5188 (1976)

    Article  ADS  MathSciNet  Google Scholar 

  36. X. Gonze, D.C. Allan, M.P. Teter, Phys. Rev. Lett. 68, 3603 (1992)

    Article  ADS  Google Scholar 

  37. Y. Wang, S.L. Shang, H. Fang, Z.K. Liu, L.Q. Chen, npj Comput. Mater. 2, 16006 (2016)

    Article  ADS  Google Scholar 

  38. M. Sauvage, Acta. Crystallogr. B 30, 2786 (1974)

    Article  Google Scholar 

  39. M. Veithen, P. Ghosez, Phys. Rev. B 65, 214302 (2002)

    Article  ADS  Google Scholar 

  40. A. Kaur, E.R. Ylvisaker, Y. Li, G. Galli, W.E. Pickett, Phys. Rev. B 82, 155125 (2010)

    Article  ADS  Google Scholar 

  41. G. Shwetha, V. Kanchana, N. Yedukondalu, G. Vaitheeswaran, Mater. Res. Express 2, 105901 (2015)

    Article  ADS  Google Scholar 

  42. X. Gonze, C. Lee, Phys. Rev. B 55, 10355 (1997)

    Article  ADS  Google Scholar 

  43. Z.L. Lv, H.L. Cui, H. Wang, X.H. Li, G.F. Ji, Solid State Commun. 246, 88 (2016)

    Article  ADS  Google Scholar 

  44. Y. Cai, L. Zhang, Q. Zeng, L. Cheng, Y. Xu, Solid State Commun. 141, 262 (2007)

    Article  ADS  Google Scholar 

  45. X. Zhang, W. Wang, Q. Zeng, H. Li, Solid State Commun. 150, 360 (2010)

    Article  ADS  Google Scholar 

  46. A. Otero-de-la-Roza, D. Abbasi-Perez, V. Luanea, Comput. Phys. Commun. 182, 2232 (2011)

    Article  ADS  Google Scholar 

  47. M. Sieskind, Y. Dossmann, R. Kuentzler, J.P. Lambour, Phys. Stat. Sol. A 148, 153 (1995)

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. School of Physics and Engineering, Henan University of Science and Technology, Luoyang, 471023, P.R. China

    Zhen-Long Lv, Hong-Ling Cui, Xiao-Hong Li & Hui Wang

  2. Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, P.R. China

    Guang-Fu Ji

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  1. Zhen-Long Lv
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  2. Hong-Ling Cui
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Lv, ZL., Cui, HL., Li, XH. et al. First principles study of the vibrational, dielectric and thermal properties of SrClF. Eur. Phys. J. B 90, 57 (2017). https://doi.org/10.1140/epjb/e2017-70487-y

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