First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 4, 2001, Pages

  Zoroddu, Agostino ^a   Bernardini, Fabio ^a   Ruggerone, Paolo ^a   Fiorentini, Vincenzo ^a  

^a UNIVERSITY OF CAGLIARI   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM DERIVATIVE; GALLIUM; INDIUM; NITROGEN DERIVATIVE;

ABSORPTION; ARTICLE; CHEMICAL STRUCTURE; COMPARATIVE STUDY; DENSITY; ENERGY TRANSFER; ENTHALPY; MOLECULAR MODEL; PIEZOELECTRICITY; POLARIZATION; STOICHIOMETRY; THEORY; VIBRATION;

EID: 0000725456     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.045208     Document Type: Article

References (38)

1. For a review see, e.g., O. Ambacher, J. Phys. D31, 2653 (1988).
2. O. Ambacher, J. Smart, J R. Shealy, N G. Weimann, K. Chu, M. Murphy, W J. Schaff, L F. Eastman, R. Dimitrov, L. Wittmer, M. Stutzmann, W. Rieger, and J. Hilsenbeck, J. Appl. Phys.85, 3222 (1999).
3. See, e.g., A R. Smith, R M. Feenstra, D W. Greve, J. Neugebauer, and J E. Northrup, Phys. Rev. Lett.79, 3934 (1997).
4. J. Neugebauer and C G. van de Walle, Festkörperprobleme35, 25 (1996).
5. V. Fiorentini, F. Bernardini, F. Della Sala, A. Di Carlo, and P. Lugli, Phys. Rev. B60, 8849 (1999).
6. V. Fiorentini, M. Methfessel, and M. Scheffler, Phys. Rev. B47, 13 353 (1993);
7. V. Fiorentini, A. Satta, D. Vanderbilt, S. Massidda, and F. Meloni, in The Physics of Semiconductors, edited by D. J. Lockwood (World Scientific, Singapore, 1995), p. 137.
8. C. Stampfl and C G. Van de Walle, Phys. Rev. B59, 5521 (1999).
9. Two other papers dealing with a GGA and LDA comparison, but with a more limited scope, have appeared recently. They dealt with the lattice constant and gap of cubic GaN in GGA [R. Miotto, G P. Srivastava, and A C. Ferraz, Phys. Rev. B59, 3008 (1999)], and with the effects of GGA on transition pressures of GaN [
10. M. Abu-Jafar, A I. Al-Sharif, and A. Qteish, Solid State Commun.116, 389 (2000)].
11. D. Vanderbilt, Phys. Rev. B41, 7892 (1990).
12. F. Bernardini, V. Fiorentini, and D. Vanderbilt, Phys. Rev. B56, R10 024 (1997).
13. G. Kresse and J. Hafner, Phys. Rev. B47, R558 (1993);
14. G. Kresse, thesis, Technische Universität Wien, 1993;
15. G. Kresse and J. Furthmüller, Comput. Mater. Sci.6, 15 (1996);
16. G. KresseJ. FurthmüllerPhys. Rev. B54, 11 169 (1996).
17. J P. Perdew, in Electronic Structure of Solids ’91, edited by P. Ziesche and H. Eschrig (Akademie-Verlag, Berlin, 1991), p. 11.
18. D M. Ceperley and B J. Alder, Phys. Rev. Lett.45, 566 (1980);
19. J P. Perdew and A. Zunger, Phys. Rev. B23, 5048 (1981).
20. R D. King-Smith and D. Vanderbilt, Phys. Rev. B47, 1651 (1993);
21. Phys. Rev. BD. Vanderbilt and R D. King-Smith, 48, 4442 (1993);
22. R. Resta, Rev. Mod. Phys.66, 899 (1994).
23. A. Bosin (unpublished).
24. R W G. Wyckoff, Crystal Structures (Wiley, New York, 1963), Vol. I.
25. M. Bernasconi, G L. Chiarotti, and E. Tosatti, Phys. Rev. B52, 9988 (1995).
26. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
27. D’Ans-Lax Taschenbuch für Chemiker und Physiker, Band I, edited by E. Lax and C. Synowietz (Springer, Berlin 1967).
28. M. Tanaka, S. Nakahata, K. Sogabe, and H. Nakata, Jpn. J. Appl. Phys., Part 236, L1062 (1997).
29. M. Leszczynski, H. Teisseyre, T. Suski, I. Grzegory, M. Bockowski, J. Jun, S. Porowski, K. Pakula, J M. Baranowski, C T. Foxon, and T S. Chen, Appl. Phys. Lett.69, 73 (1996).
30. W. Paszkowicz, J. Adamczyk, S. Krukowski, M. Leszczynski, S. Porowski, J A. Sokolowski, M. Michalec, and W. Lasocha, Philos. Mag. A79, 1145 (1999).
31. A F. Wright, J. Appl. Phys.82, 2833 (1997).
32. M. Fuchs (private communication).
33. F. Bernardini, V. Fiorentini, and D. Vanderbilt, Phys. Rev. Lett.79, 3958 (1997).
34. D. Vanderbilt, J. Phys. Chem. Solids61, 147 (2000).
35. F. Bernardini, V. Fiorentini, and D. Vanderbilt, Phys. Rev. B63, 193201 (2001).
36. G. Burns, Solid State Physics (Academic Press, New York 1985), pp. 88–92.
37. P. Waltereit, O. Brandt, A. Trampert, H T. Grahn, J. Menninger, M. Ramsteiner, M. Reiche, and K. Ploog, Nature (London)406, 865 (2000).
38. F. Bernardini and V. Fiorentini, Phys. Rev. B (to be published).