Effects of local and gradient-corrected density approximations on the prediction of the intralayer lattice distance c, in graphite and LiC6

Molecular Simulation

Volumn 22, Issue 1, 1999, Pages 39-49

  Kganyago, K R ^a   Ngoepe, P E ^a,b  

^a UNIVERSITY OF LIMPOPO   (South Africa)

^b DSI CSIR Nanotechnology Innovation Centre   (South Africa)

Author keywords

Charge density; GGA; Graphite; LDA; LiC6; Structural

Indexed keywords

EID: 0012397561     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029908022085     Document Type: Article

References (36)

1. Hohenberg, P. and Kohn, W. (1964). "Inhomogeneous electron gas", Phys. Rev., 136, B864.
2. Kohn, W. and Sham, L. (1965). "Self-consistent equations including exchange and correlation effects", Phys. Rev., 140, A1133.
3. Perdew, J. P. and Yue, Wang (1986). "Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation", Phys. Rev., B33, 8800;
4. Perdew, J. P. (1986). "Density-functional approximation for the correlation energy of the inhomogeneous electron gas", Phys. Rev., B33, 8822.
5. Becke, A. D. (1986). J. Chem. Phys., 84, 4524;
6. Becke A. D. (1988). "Density-functional exchange-energy approximation with correct asymptotic behavior", Phys. Rev., 38, 3098.
7. Dahn, J. R. et al. (1994). "Carbons and Graphites as substitutes for the lithium anode", In: Lithium Batteries: New Materials, Developments and Perspectives, Lithium Chemistry Library, Pistoia, G. Ed., Vol. 5, Elsevier, Amsterdam, 1.
8. Nicklow, R., Wakabayashi, N. and Smith, H. G. (1972). "Lattice dynamics of pyrolytic graphite", Phys. Rev., B5, 4951.
9. Bianconi, Hagstrom, S. B. M. and Bachrach, R. Z. (1977). "Photoemmission studies of graphite high-energy conduction-band and valence-band states using soft-X-rays synchrotron radiation excitation", Phys. Rev., B16, 5543.
10. 6. Further evidence for a rigid-band-model interpretation", Phys. Rev., B18, 2020.
11. McGovern, I. T., Eberhardt, W., Plummer, E. W. and Fischer, J. E. (1980). "The bandstructures of graphite and graphite intercalation compounds as determined by angle resolved photoemission using synchrotron radiation", Physica, B99, 415.
12. 6", Phys. Rev. Lett., 44, 200.
13. Wu, N. J. and Ignatiev, A. (1982). "Low-energy-electron-diffraction structural determination of the graphite (0001) surface", Phys. Rev., B25, 2983.
14. Law, A. R. et al. (1983). "Angle-resolved photoemission and secondary electron emission from single-crystal graphite", Phys. Rev., B28, 5332.
15. 6", Phys. Rev., B28, 6681.
16. Fischer, D. A. et al. (1991). "Graphitic interlayer states: A carbon K near-edge X-ray-absorption fine-structure study", Phys. Rev., B44, 1427.
17. Schinder, T. L. and Vohra, Y. K. (1995). "A micro-Raman investigation of high-pressure quenched graphite", J. Phys: Condens. Matter, L7, 673.
18. Boettger, J. C. (1997). "All-electron full-potential calculation of the electronic band structure, elastic constants, and equation of state for graphite", Phys. Rev., B55, 11202.
19. Holzwarth, N. A. W. and Rabii, S. (1977). "Energy band structure of lithium-graphite intercalation compound", Mat. Sc. Eng., 31, 195.
20. Holzwarth, N. A. W., Louie, S. G. and Rabii, S. (1983). "Lithium-intercalated graphite: Self-consistent electronic structure for stages one, two, and three", Phys. Rev., B28, 1013.
21. Posternak, M., Baldereschi, A., Freeman, A. J., Wimmer, E. and Weinert, M. (1983). "Prediction of electronic interlayer states in graphite and reinterpreation of alkali bands in graphite intercalation compounds", Phys. Rev. Lett., 50, 761.
22. 6", Phys. Rev., B31, 4784.
23. 6", Phys. Rev., B33, 6619.
24. Charlier, J. C., Gonze, X. and Michenaud, J. P. (1991). "First-principle study of the electronic properties of graphite", Phys. Rev., B43, 4579.
25. Lang, L., Doyen-Lang, S., Charlier, A. and Charlier, M. F. (1994). "Dynamical study of graphite and graphite intercalation compounds", Phys. Rev., B49, 5672.
26. Charlier, J. C., Gonze, X. and Michenaud, J. P. (1994). "Graphite interplanar bonding: Electronic delocalization and van der Waals interaction", Europhys. Lett., 28, 403.
27. Ahuja, R. et al. (1997). "Optical properties of graphite from first-principles calculations", Phys. Rev., B55, 4999.
28. Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A. and Joannopoulos, J. D. (1992). "Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients", Rev. Mod. Phys., 64, 1045.
29. Teter, M. P., Payne, M. C. and Allan, D. M. (1989). "Solution of Schrodinger's equation for large systems", Phys. Rev., B40, 12255.
30. Troullier, N. and Martins, J. L. (1991). "Efficient pseudopotential for plane-wave calculations", Phys. Rev., B43, 1993;
31. N. Troullier and J. L. Martins (1991). "Efficient pseudopotential for plane-wave calculations. II. Operations for fast iterative diagonalization", Phys. Rev., B43, 8861.
32. Kleinmann, L. and Bylander, D. M. (1982). "Efficacious form for model pseudopotential", Phys. Rev. Lett., 48, 1425.
33. Ceperly, D. M. and Adler, B. J. (1980). "Ground state of the electron gas by a stochastic method", Phys. Rev. Lett., 45, 566.
34. Perdew, J. P. and Zunger, A. (1981). "Self-interaction correction to density-functional approximations for many-electrons systems", Phys. Rev., B23, 5048.
35. White, J. A. and Bird, D. M. (1994). "Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations", Phys. Rev., B50, 4954.
36. Monkhorst, H. J. and Pack, J. D. (1976). "Special points for Brillouin-zone integrations", Phys. Rev., 13, 5188.