First-principles study of electronic and dynamical properties of the TaC(001) surface

Diamond and Related Materials

Volumn 25, Issue , 2012, Pages 19-23

  Tutuncu H M ^a   Bagci S ^a   Duman, S ^a   Kucukerdogan E ^a   Srivastava, G P ^b  

^a SAKARYA UNIVERSITY   (Turkey)

^b UNIVERSITY OF EXETER   (United Kingdom)

Author keywords

Density functional theory; Electronic structure; Surface phonons; TaC(001) surface

Indexed keywords

AB INITIO PSEUDOPOTENTIALS; ATOMIC GEOMETRY; DENSITY FUNCTIONALS; DYNAMICAL PROPERTIES; FIRST-PRINCIPLES STUDY; GRADIENT APPROXIMATION; SURFACE BRILLOUIN ZONES; SURFACE MODES; SURFACE PHONON; THEORETICAL INVESTIGATIONS;

CRYSTAL LATTICES; DENSITY FUNCTIONAL THEORY; PHONONS; SOLIDS;

ELECTRONIC STRUCTURE;

EID: 84857661774     PISSN: 09259635     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.diamond.2012.02.006     Document Type: Article

References (33)

1. M. Gupta, and A.J. Freeman Phys. Rev. B 14 1976 5205
2. K. Schwarz J. Phys. C 10 1977 195
3. P. Blaha, and K. Schwarz Int. J. Quantum Chem. 23 1983 1535
4. A.F. Guillermet, J. Häglund, and G. Grimvall Phys. Rev. B 45 1992 11557
5. B.M. Klein, and D.A. Papaconstantopoulos Phys. Rev. Lett. 32 1974 1193
6. H. Ihara, M. Hirabayashi, and H. Nakagawa Phys. Rev. B 14 1976 1707
7. H.P. Lierman, A.K. Singh, B. Manon, S.K. Saxena, and C.S. Zha Int. J. Refract. Met. Hard Mater. 23 2005 109
8. A.M. Nartowski, I.P. Parkin, M. MacKenzie, A.J. Craven, and I. MacLeod J. Mater. Chem. 9 1999 1275
9. Z. Wu, X. Chen, V.V. Struzhkin, and R.E. Cohen Phys. Rev. B 71 2005 214103
10. F. Vines, C. Sousa, P. Liu, J.A. Rodriguez, and F. Illas J. Chem. Phys. 122 2005 174709
11. L. Lopez-de-la-Torre, B. Winkler, J. Schreuer, K. Knorr, and M.A. Borja Solid State Commun. 134 2005 245
12. E.I. Isaev, S.I. Simak, I.A. Abrikosov, R. Ahuja, Yu.Kh. Vekilov, M.I. Katsnelson, A.I. Lichtenstein, and B. Johansson J. Appl. Phys. 101 2007 123519
13. I. Kojima, M. Orita, E. Miyazaki, and S. Otani Surf. Sci. 160 1985 153
14. G.R. Gruzalski, D.M. Zehner, J.R. Nonnan, H.L. Davis, R.A. Didio, and K. Müller J. Vac. Sci. Technol. A 7 1989 2054
15. M. Tagawa, M. Okuzama, T. Kawasaki, C. Oshima, S. Otani, and A. Nagashima Phys. Rev. B 63 2001 073407
16. J. Garbe, and J. Kirschner Phys. Rev. B 39 1989 6115
17. K. Kobayashi Jpn. J. Appl. Phys. Part 1 39 2000 4311
18. K. Kobayashi Surf. Sci. 2001 493
19. C. Oshima, R. Souda, M. Aono, S. Otani, and Y. Ishizawa Phys. Rev. Lett. 56 1986 240
20. C. Oshima, R. Souda, M. Aono, S. Otani, and Y. Ishizawa Solid State Commun. 57 1986 283
21. G. Lakshmi, and W. Weber Verh. Dtsch. Phys. Ges. 10 1975 617
22. H. Ishida, and K. Terakura Phys. Rev. B 34 1986 5719
23. S. BaǧcI, T. KamIş, H.M. Tütüncü, and G.P. Srivastava Phys. Rev. B 80 2009 035405
24. T. KamIş, S. BaǧcI, H.M. Tütüncü, S. Duman, and G.P. Srivastava Philos. Mag. 91 2011 946
25. C. Oshima, T. Aizawa, M. Wuttig, R. Souda, S. Otani, Y. Ishizawa, H. Ishida, and K. Terakura Phys. Rev. B 36 1987 7510
26. M. Wutting, C. Oshima, T. Aizawa, R. Souda, S. Otani, and Y. Ishizawa Surf. Sci. Lett. 192 1987 575
27. P. Giannozzi J. Phys. Condens. Matter 21 2009 395502
28. D. Vanderbilt Phys. Rev. B 41 1990 7892
29. J.P. Perdew, K. Burke, and M. Erzerhof Phys. Rev. Lett. 77 1996 3865
30. F.D. Murnaghan Proc. Natl. Acad. Sci. U. S. A. 50 1944 697
31. G. Lucovski, R.M. Martin, and E. Burnstein Phys. Rev. B 4 1971 1367
32. H.M. Tütüncü, and G.P. Srivastava Surf. Sci. 601 2007 4025
33. H.G. Smith, and W. Glaser Phys. Rev. Lett. 25 1970 1611