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A first-principles studies on TlX (X=P, As)

Central European Journal of Physics volume 6, pages 802–807 (2008)Cite this article

Abstract

We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations implemented in VASP (Viena Ab-initio Simulation Package) is used. The calculated lattice parameter, elastic constants, and band structures are compared with other available theoretical results, and good agreement is obtained. In addition, we have calculated the transition pressure (P t ) from zinc-blende (ZB) to (rock-salt) NaCl structures, and have examined some thermodynamic properties.

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References

  1. M. Van Schilfgaarde, A-B Chen, A. Sher, Appl. Phys. Lett. 62, 1857 (1992)

    Article  Google Scholar 

  2. M. Van Schilfgaarde, A-B Chen, S. Krishnamurhy, A. Sher, Appl. Phys. Lett. 65, 2714 (1994)

    Article  ADS  Google Scholar 

  3. N. Saidi-Houat, A. Zaoui, M. Ferhat, J. Phys.: Condens. Matter 19, 106221 (2007)

    Article  ADS  Google Scholar 

  4. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1994)

    Article  ADS  Google Scholar 

  5. G. Kresse, J. Furthmäuller, Comp. Mat. Sci. 6, 15 (1996)

    Article  Google Scholar 

  6. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)

    Article  ADS  Google Scholar 

  7. G. Kresse, J. Furthmäuller, Phys. Rev. B 54, 11169 (1996)

    Article  ADS  Google Scholar 

  8. P.E. Blochl, Phys. Rev. B 50, 17953 (1994)

    Article  ADS  Google Scholar 

  9. J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048(1981)

    Article  ADS  Google Scholar 

  10. J.P. Perdew et al., Phys. Rev. B 46, 6671 (1992)

    Article  ADS  Google Scholar 

  11. D.M. Ceperley, B.I. Alder, Phys. Rev. Lett. 45, 566 (1980)

    Article  ADS  Google Scholar 

  12. J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)

    Article  ADS  Google Scholar 

  13. F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 5390 (1994)

    Google Scholar 

  14. S.Q. Wang, H.Q. Ye, Phys. Rev. B 66, 235111 (2002)

    Article  ADS  Google Scholar 

  15. Y.O. Ciftci, K. Colakoglu, E. Deligoz, H. Ozisik, Mat. Chem. Phys. 108, 120 (2008)

    Article  Google Scholar 

  16. J. Mehl, Phys. Rev. B 47, 2493 (1993)

    Article  ADS  Google Scholar 

  17. O.H. Nielsen, R.M. Martin, Phys. Rev. Lett. 50, 697 (1983)

    Article  ADS  Google Scholar 

  18. Y. Le Page, P. Saxe, Phys. Rev. B 65, 104104 (2002)

    Article  ADS  Google Scholar 

  19. S.Q. Wang, H.Q. Ye, Phys. Status Solidi B 240, 45 (2003)

    Article  ADS  Google Scholar 

  20. B. Mayer et al., Intermetallics 11, 23 (2003)

    Article  Google Scholar 

  21. I. Johnston, G. Keeler, R. Rollins, S. Spicklemire, Solid State Physics Simulations, The Consortium for Upper-Level Physics Software (Jhon Wiley, New York, 1996)

    Google Scholar 

  22. E. Schreiber, O.L. Anderson, N. Soga, Elastic Constants and their Measurements (McGraw-Hill, New York, 1973)

    Google Scholar 

  23. M.E. Fine, L.D. Brown, H.L. Marcus, Scr. Metall. 18, 951 (1984)

    Article  Google Scholar 

Download references

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Authors and Affiliations

  1. Department Of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey

    Yasemin O. Ciftci & Kemal Colakoglu

  2. Department Of Physics, Aksaray University, 68100, Aksaray, Turkey

    Engin Deligoz

Authors
  1. Yasemin O. Ciftci
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  2. Kemal Colakoglu
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  3. Engin Deligoz
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Ciftci, Y.O., Colakoglu, K. & Deligoz, E. A first-principles studies on TlX (X=P, As). centr.eur.j.phys. 6, 802–807 (2008). https://doi.org/10.2478/s11534-008-0109-y

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  • DOI: https://doi.org/10.2478/s11534-008-0109-y

PACS (2008)

  • 62.20.Dc
  • 63.20.Dj
  • 71.15.Mb
  • 71.15.Nc
  • 74.62.Fj

Keywords

  • ab initio calculations
  • elastic properties
  • thermodynamic properties
  • mechanical properties