Ab-initio Electronic Structure Calculations for Aluminum Arsenide Nanocrystals using Hartree-Fock Method Coupling with Large Unit Cell Method

Ab-initio Electronic Structure Calculations for Aluminum Arsenide Nanocrystals using Hartree-Fock Method Coupling with Large Unit Cell Method

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Author(s)

Author(s): Akram Hashim Taha, Adnan H. Al-Arajiy

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409 1105 1-6 Volume 3 - Aug 2014

Abstract

The simulation of the electronic structure of aluminum arsenide nanocrystals (ncs) by means of Ab-initio restricted Hartree-Fock (HF) method within the large unit cell (LUC) formalism has been carried out in the present work . Gaussian 03 package is used to study the AlAs ncs with 8, 16, 54, 64 and 128 core atoms in the wavelength range (0.229-0.274) µm. Results shows the dependency of the number of core atoms on the structural and electronic properties of the AlAs ncs. The no. of core atoms is proportional to cohesive energy, the density of states and the energy gap. Other properties such as total energy, lattice constant and the ionicity inversely depends of the no. of core atoms. More stability values for both energy gap and lattice constant was found beyond 64 core atoms.

Keywords

AlAs ncs, Ab-initio, Hartree-Fock, LUC

References

  1. I. Vurgaftman, J. R. Meyer and L. R. Ram-Mohan, J. Appl. Phys. 89, 5815 (2001)
  2. T. Ohnuma, M. Nagano, Jpn. J. Appl. Phys. 39 (2000) L972
  3. J. Ihm and J. D. Joannopoulos, Phys. Rev. 58, RI (1981)
  4. C. G. Van de walle and R. M. Martin, Phys. Rev. B 35, 8159 (1987)
  5. S. Ciraci, I. P. Batra, Phys. Rev. Lett. 58, 14 (1987)
  6. D. M. Wood, S. H. Wei, and A. Zunger, phys. Rev. Lett. 58, 1123 (1987)
  7. S. H. Wei and A. Zunger, Phys. Rev. Lett. 59, 144 (1987)
  8. B. I. Min, S. Massidda and A. J. Freeman, Phys. Rev. B 38, No.3 (1988)
  9. M. Z. Huang, W. Y. Ching, Phys. Rev. B 47 (1993) 9449
  10. S. Zh. Karaahanov, L.C. Yan Voon, semiconductors 39, 2 (2005) 161
  11. F. Annane, H. Meradji, S. Ghemid and F. El Haj Hassan, Computational Materials science, 50 (2010), 274-278
  12. Philip Phllips "advanced solid state physics", Cambridge University press, second edition (2012)
  13. Steven M. Bachrach, "Computational Organic Chemistry", John Wiley & Sons, Inc. (2007)
  14. F. Jensen, 'Introduction to Computational Chemistry', (2nd Edition, John Wiley & Sons Ltd, 2007)
  15. Pratt G. W., “Unrestricted Hartree-Fock Method”, Phys. Rev. Vol. 102, issue 5, pp 1303-1307(1956)
  16. R. K.Nesbet, “Magnetic Hyperfine Structure of the Ground State of Lithium”,Phys. Rev., 118, pp681-683(1960)
  17. A. J. Freeman, and R. E. Watson, “Contribution of the Fermi Contact Term to the Magnetic Field at the Nucleus in Ferromagnets”, Phys. Rev. Letters, 5, 498 (1960)
  18. F. Annane, H. Meradji, F. El Haj Hassan, Computational Material Science, 50 (2010), 274-278
  19. M. Briki, M. Abdelouhaba, A. Zaoui, M. Ferhat, Supperlatt. Microstruct. 45 (2009) 80
  20. K. H. Hellwege, O. Madelung (Eds), semiconductor, intrinsic properties of group IV elements and III-V and I-VII compounds, Landolt-Bornstien New series, Group III, Vol. 22, Pt Springer, Berline 1982
  21. C. Weisbuch, and B. Vinter, “Quantum semiconductor structure: Fundamentls and applications”, Academic press San Diego (1991)
  22. Flude P., “Solids with weak and strong electron correlations (Max-Planck- institute fur physic komplexer systeme, 2008)
  23. Komsa H. and Pasquarello A., J. Appl. Phys. Lett. 97, (2010)
  24. M. P. Thompson, G. W. Auner, T. S. Zheleva, K. A. Jones, S. J. Simko, J. N. Hilfiker, J. Appl. Phys. 89 (2001) 3321
  25. Y. Kayanuma, “Quantum-size effects of interacting electrons and holes in semiconductor microcrystals with spherical shape”, Phys. Rev. B 38, 9797–9805 (1988)

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International Journal of Sciences is Open Access Journal.
This article is licensed under a Creative Commons Attribution 4.0 International (CC BY 4.0) License.
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