First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)

• Authors: S. Daoud , K. Loucif , N. Bioud , N. Lebgaa
• Languages of publication: EN

Abstracts

EN

First principles study of structural, elastic properties and anisotropy effect on the mechanical parameters of the zinc-blende boron nitride has been performed using the pseudopotential plane wave method based on density functional theory with the Teter and Pade exchange-correlation functional of the local density approximation. The equilibrium lattice constant, molecular and crystal densities, bond length, the independent elastic constants, bulk modulus and its pressure derivatives, compressibility, shear modulus, internal strain parameter, isotropy factor, compliance constants, the Debye temperature, Young's modulus, Poisson's ratio, the Lamé constants and sound velocity for directions within the important crystallographic planes of this compound are obtained and analyzed in comparison with the available theoretical data reported in the literature.

Keywords

EN

45.10.-b; 62.20.D-; 61.66.-f; 62.20.de; 81.40.Jj; 31.15.E-

Discipline

• 62.20.de: Elastic moduli
• 62.20.D-: Elasticity(for materials treatment effects on elastic properties, see 81.40.Jj)
• 45.10.-b: Computational methods in classical mechanics(see also 02.70.-c Computational techniques in mathematical methods in physics)
• 31.15.E-: Density-functional theory
• 61.66.-f: Structure of specific crystalline solids(for surface structure, see 68.35.B-)
• 81.40.Jj: Elasticity and anelasticity, stress-strain relations

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 122
• Issue: 1
• Pages: 109-115

Dates

published

2012-07

received

2011-05-19

(unknown)

2012-01-21

(unknown)

2012-02-21

Contributors

author

S. Daoud

• Institut des Sciences et Technologies, Centre Universitaire de Bordj Bou Arreridj, Algeria

author

K. Loucif

• Laboratoire des matériaux non métalliques, Université Ferhat Abbas, Sétif, Algeria

author

N. Bioud

• Laboratoire d'optoélectronique & Composants, Université Ferhat Abbes, Sétif, Algeria

author

N. Lebgaa

• Laboratoire d'optoélectronique & Composants, Université Ferhat Abbes, Sétif, Algeria

References

• 1. O.A. Golikova, Phys. Status Solidi A 51, 11 (1979)
• 2. R.M. Wentzcovitch, K.J. Chang, M.L. Cohen, Phys. Rev. B 34, 1071 (1986)
• 3. Numerical Data and Functional Relationships in Science and Technology - Crystal and Solid State Physics, Vol. III of Landolt-Börnstein, Ed. O. Madelung, Springer, Berlin 1972
• 4. R.H. Wentorf, J. Chem. Phys. 26, 956 (1957)
• 5. C.A. Brookes, R.M. Hooper, W.A. Lambert, Philos. Mag. A 47, L9 (1983)
• 6. E. Knittle, R.M. Wentzcovitch, R. Jeanloz, M.L. Cohen, Nature (London) 337, 349 (1989)
• 7. Numerical Data and Functional Relationships in Science and Technology-Physics of Group IV Elements and III-V Compounds, Vol. 17, Landolt-Börnstein, Ed. O. Madelung, Springer, Berlin 1982
• 8. V.L. Solozhenko, D. Hausermann, M. Mezouar, M. Kunz, Appl. Phys. Lett. 72, 1691 (1998)
• 9. G A. Slack, S.F. Bartram, J. Appl. Phys. 46, 89 (1975)
• 10. P.R. Hernandez, M.G. Diaz, A. Munoz, Phys. Rev. B 51, 14705 (1995)
• 11. V.A. Pesin, Sverktverd. Mater. 6, 5 (1980)
• 12. N.E. Christensen, I. Gorczyca, Phys. Rev. B 50, 4397 (1994)
• 13. R.M. Wentzcovitch, M.L. Cohen, P.K. Lam, Phys. Rev. B 36, 6058 (1987)
• 14. W. Sekkal, B. Bouhafs, H. Aourag, M. Certier, J. Phys. Condens. Matter 10, 4975 (1998)
• 15. A. Zaoui, F. El Haj Hassan, J. Phys. Condens. Matter 13, 253 (2001)
• 16. M.H. Manghnani, in: Proc. 5 NIRIM Int. Symp. Advanced Materials (ISAM '98) Tsukuba, Tsukuba 1998, p. 73
• 17. S. Adachi, Handbook on Physical Properties of Semiconductors, Vol. 2, Kluwer Academic Publishers, Boston 2004
• 18. S.Yu. Davydov, S.K. Tikhonov, Semiconductors 30, 683 (1996)
• 19. K. Kim, W.R.L. Lambrecht, B. Segall, Phys. Rev. B 53, 16310 (1996)
• 20. T. Azuhata, T. Sota, K. Suzuki, J. Phys. Condens. Matter 8, 3111 (1996)
• 21. K. Karch, E. Bechstedt, Phys. Rev. B 56, 7404 (1997)
• 22. K. Shimada, T. Sota, K. Suzuki, J. Appl. Phys. 84, 4951 (1998)
• 23. M. Grimsditch, E.S. Zouboulis, J. Appl. Phys. 76, 832 (1994)
• 24. S.Q. Wang, H.Q. Ye, Phys. Status Solidi B 240, 45 (2003)
• 25. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
• 26. The ABINIT computer code. Available online at http://www.abinit.org
• 27. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996 appendix)
• 28. N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
• 29. A. Bouhemadou, Braz. J. Phys. 40, 52 (2010)
• 30. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5189 (1976)
• 31. F. Murnaghan, Proc. Nat. Acad. Sci. USA 30, 244 (1944)
• 32. C.G. Broyden, J. Inst. Math. Appl. 6, 222 (1970)
• 33. F. Birch, J.J. Geophys. Res. 83, 1257 (1978)
• 34. F. El Haj Hassan, H Akbarzadeh, M. Zoaeter, J. Phys., Condens. Matter 16, 293 (2004)
• 35. C. Kittel, Introduction to Solid State Physics, Wiley, New York 1953
• 36. O.H. Nielsen, R.M. Martin, Phys. Rev. B 32, 3792 (1985)
• 37. S. Adachi, Properties of Group-IV, III-V and II-VI Semiconductors, Wiley, England 2005
• 38. G.R. Barsch, Phys. Status Solidi 19, 129 (1967)
• 39. W.A. Harrison, Electronic Structure and Properties of Solids, Dover, New York 1989
• 40. J.F. Nye, Physical Properties of Crystals, Clarendon, Oxford 1972
• 41. W.A. Brantley, J. Appl. Phys. 44, 534 (1973)
• 42. T.D. Riney, J. Appl. Phys. 32, 454 (1961)
• 43. O.O. Anderson, J. Phys. Chem Solids 24, 909 (1963)
• 44. T. Atake, S. Takai, A. Honda, Y. Saito, K. Saito, Rep. Res. Lab. Eng. Mater. Tokyo Inst. Technol. 16, 15 (1991)
• 45. Z.I. Kolupayeva, M.Ya. Fuks, Z.I. Gladkikh, A.V. Arinkin, S.V. Malikhin, J. Less-Common Met. 117, 259 (1986)
• 46. H. Siethoff, K. Ahlborn, Phys. Status Solidi B 190, 179 (1995)

Identifiers

DOI

10.12693/APhysPolA.122.109