Calculation of electronic, structural, and vibrational properties in alkali halides using a density-functional method with localized densities

Physical Review B - Condensed Matter and Materials Physics

Volumn 61, Issue 17, 2000, Pages 11425-11431

  Mei, W ^a   Boyer, L ^b   Mehl, M ^b  

^a UNIVERSITY OF NEBRASKA AT OMAHA   (United States)

^b NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001209976     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.61.11425     Document Type: Article

References (33)

1. L.L. Boyer and M.J. Mehl, Ferroelectrics 150, 13 (1993).
2. M.J. Mehl, H.T. Stokes, and L.L. Boyer, J. Phys. Chem. Solids 57, 1405 (1996).
3. H.T. Stokes, L.L. Boyer, and M.J. Mehl, Phys. Rev. B 54, 7729 (1996).
4. L.L. Boyer, H.T. Stokes, and M.J. Mehl, Ferroelectrics 194, 173 (1997).
5. L.L. Boyer, H.T. Stokes, and M.J. Mehl, in First Principles Calculations for Ferroelectrics, edited by R. E. Cohen, AIP Conf. Proc. No. 436 (AIP, New York, 1998), p. 227.
6. L. Hedin and B.I. Lundqvist, J. Phys. C 4, 2064 (1971).
7. E. Clementi and C. Roetti, At. Data Nucl. Data Tables 14, 177 (1974).
8. A.D. McLean and R.S. McLean, At. Data Nucl. Data Tables 26, 197 (1981).
9. J.F. Janak, Phys. Rev. B 18, 7165 (1978).
10. R.G. Gordon and Y.S. Kim, J. Chem. Phys. 56, 3122 (1972).
11. C. Muhlhausen and R.G. Gordon, Phys. Rev. B 23, 900 (1981).
12. R. LaSar, Phys. Rev. Lett. 61, 2121 (1988).
13. G.H. Wolf and M.S.T. Bukowinski, Phys. Chem. Miner. 15, 209 (1988).
14. H. Zhang and M.S.T. Bukowinski, Phys. Rev. B 44, 2495 (1991).
15. P.J. Edwardson, Phys. Rev. Lett. 63, 55 (1989).
16. E. Francisco, J.M. Recio, M.A. Blanco, A. Martin Pendas, and L. Pueyo, Phys. Rev. B 51, 2703 (1995).
17. P. Cortona, Phys. Rev. B 44, 8454 (1991).
18. O.V. Ivanov and E.G. Maksimov, Phys. Rev. Lett. 69, 108 (1992).
19. O.V. IvanovE.G. MaksimovSolid State Commun. 97, 163 (1996); Zh. Eksp. Teor. Fiz. 108, 1841 (1995)
20. O.V. IvanovE.G. Maksimov[JETP 81, 1008 (1995)].
21. P. Cortona, Phys. Rev. B 46, 2008 (1992).
22. D.L. Lacks and R.G. Gordon, Phys. Rev. B 48, 2889 (1993).
23. Listed experimental band gaps were obtained from tabulations by S.C. Erwin and C.C. Lin, J. Phys. C 21, 4285 (1988);Encyclopedia of Physics: Light and Matter II, Vol. XXVI, edited by S. Flügge (Springer-Verlag, Berlin, 1958); andCRC Handbook of Laser Science and Technology, Vol. III, edited by M.J. Weber (CRC, Boca Raton, FL, 1986).
24. L.L. Boyer, H.T. Stokes, and M.J. Mehl, Phys. Rev. Lett. 84, 709 (2000).
25. R.M. Martin, Phys. Rev. B 9, 1998 (1974).
26. R. Resta, Rev. Mod. Phys. 66, 899 (1994).
27. W. Kohn and L.J. Sham, Phys. Rev. A 140, A1133 (1965).
28. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
29. M.J. Mehl, B.M. Klein, and D.A. Papaconstantopoulos, in Intermetallic Compounds - Principles and Practice, Vol. 1, edited by J.H. Westbrook and R.L. Fleischer (Wiley, London, 1994), p. 195.
30. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon, Oxford, 1954);H. Bliz and W. Kress, Phonon Dispersion Relations in Insulators (Springer-Verlag, Berlin, 1979); and references therein. Values based on empirical models were used for cases in which experimental data for phonon frequencies were unavailable.Values for dissociation energies were taken from the tabulation of Cortona (Ref. 18).
31. D.C. Patton, D.V. Porezag, and M.R. Pederson, Phys. Rev. B 55, 7454 (1997).
32. L.L. Boyer, Phys. Rev. B 23, 3673 (1981).
33. As tabulated in A.J. Cohen and R.G. Gordon, Phys. Rev. B 12, 3228 (1975).