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Electronic structural and bulk properties of ScSe: ab initio study

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Abstract

Electronic, structural and bulk properties of scandium selenide, ScSe have been reported in the present paper. These properties have been studied using first principle calculations as well as the interionic potential model modified with covalency effect. The Gibbs free energy and enthalpy calculations show that present compound undergoes a structural phase transition from the NaCl-type structure to the CsCl-type structure. The stability of the present compound is discussed in terms of electronic band structure and density of states. The calculated equilibrium structural parameters are in a good agreement with the available experimental results.

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References

  1. T. Adachi, I. Shirotani, J. Hayashi, and O. Shimomura, Phys. Lett. A 250, 389 (1998).

    Article  ADS  Google Scholar 

  2. J. M. Leger, I. Vedel, A. M. Redon, and J. Rossat-Mignod, J. Magn. Magn. Mater. 63–64, 49 (1987).

    Article  Google Scholar 

  3. I. Vedel, K. Oki, A. M. Redon, and J. M. Leger, Physica B+C (Amsterdam) 139–140, 361 (1986).

    Article  Google Scholar 

  4. C. G. Duan, R. F. Sabiryanov, J. Liu, W. N. Mei, P. A. Dowben, and J. R. Hardy, Phys. Rev. Lett. 94 237201 (2005).

    Article  ADS  Google Scholar 

  5. G. Vaitheeswaran, V. Kanchana, and M. Rajagopalan, Physica B (Amsterdam) 315 (1–3), 64 (2002)

    Article  ADS  Google Scholar 

  6. G. Vaitheeswaran, V. Kanchana, and M. Rajagopalan, Alloys. Compd. 336, 46 (2002).

    Article  Google Scholar 

  7. Chun-Gang Duan, R. F. Sabirianov, W. N. Mei, P. A. Dowben, S. S. Jaswal, and E. Y. Tsymbal, J. Phys.: Condens. Matter 19, 315220 (2007).

    ADS  Google Scholar 

  8. T. Adachi, I. Shirotani, J. Hayashi, and O. Shimomura, Phys. Lett. A 250, 389 (1998).

    Article  ADS  Google Scholar 

  9. O. Vogt and K. Mattenberger, J. Alloys Compd. 223, 226 (1995).

    Article  Google Scholar 

  10. A. Tebboune, D. Rached, A. Benzair, N. Sekkal, and A. H. Belbachir, Phys. Status Solidi B 243, 2788 (2006).

    Article  ADS  Google Scholar 

  11. I. A. Smirnov, Phys. Stats. Solidi A 14 363 (1972).

    Article  ADS  Google Scholar 

  12. A. K. Singh, A. Jayaraman, and A. Chatterjee, Solid State Commun. 9, 1459 (1971).

    Article  ADS  Google Scholar 

  13. A. Chatterjee, A. K. Singh, and A. Jayaraman, Phys. Rev. B: Solid State 6, 2285 (1972).

    Article  ADS  Google Scholar 

  14. A. Maachou, H. Aboura, B. Amrani, R. Khenata, S. Bin Omran, and D. Varshney, Comput. Mater. Sci. 50, 3123 (2011).

    Article  Google Scholar 

  15. N. E. Christensen, Phys. Rev. B: Condens. Matter 32, 207 (1985).

    Article  ADS  Google Scholar 

  16. O. K. Andersen, Phys. Rev. B: Solid State 12, 3060 (1975).

    Article  ADS  Google Scholar 

  17. O. K. Andersen and O. Jepsen, Phys. Rev. Lett. 53, 2571 (1984).

    Article  ADS  Google Scholar 

  18. W. Kohn and L. J. Sham, Phys. Rev. A: At., Mol., Opt. Phys. 140, 1133 (1965).

    Article  ADS  MathSciNet  Google Scholar 

  19. J. Toulouse and A. Savin, J. Mol. Struct. 762, 147 (2006).

    Article  Google Scholar 

  20. U. Van Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972).

    Article  ADS  Google Scholar 

  21. V. Shrivastava, M. Rajagopalan, and S. P. Sanyal, J. Magn. Magn. Mater. 321, 607 (2009).

    Article  ADS  Google Scholar 

  22. O. Jepsen and O. K. Andersen, Solid State Commun. 9, 1763 (1971).

    Article  ADS  Google Scholar 

  23. F. Birch, J. Geophys. Rev. 83, 1257 (1978).

    Article  ADS  Google Scholar 

  24. P. Bhardwaj and S. Singh, Phys. Status Solidi B 249, 38 (2012).

    Article  ADS  Google Scholar 

  25. P. Bhardwaj, M. Sarwan, R. Dubey, and S. Singh, J. Mol. Struct. 1043, 85 (2013).

    Article  ADS  Google Scholar 

  26. S. Singh and P. Bhardwaj, J. Alloys Compd. 509, 7047 (2011).

    Article  Google Scholar 

  27. P. Bhardwaj and S. Singh, Phase Transitions A 85, 791 (2012).

    Article  Google Scholar 

  28. A. Svane, P. Strange, W. M. Temmerman, Z. Szotek, H. Winter, and L. Petit, Phys. Status Solidi B 229, 1459 (2001).

    Google Scholar 

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  1. High Pressure Research Lab., Department of Physics, Barkatullah University, Bhopal, India

    P. Bhardwaj & S. Singh

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  1. P. Bhardwaj
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  2. S. Singh
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Correspondence to P. Bhardwaj.

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Bhardwaj, P., Singh, S. Electronic structural and bulk properties of ScSe: ab initio study. Phys. Solid State 58, 2081–2087 (2016). https://doi.org/10.1134/S1063783416100097

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  • DOI: https://doi.org/10.1134/S1063783416100097

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