First principles study of point defects in titanium oxycarbide

Materials Science and Engineering: B

Volumn 165, Issue 3, 2009, Pages 194-197

  Pinto, H M ^a   Coutinho, J ^b   Ramos, M M D ^a   Vaz, F ^a   Marques, L ^a  

^a UNIVERSITY OF MINHO   (Portugal)

^b UNIVERSITY OF AVEIRO   (Portugal)

Author keywords

Defect formation; Titanium carbide; Titanium oxide

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; POINT DEFECTS; TITANIUM OXIDES;

ANTI-SITE DEFECT; BINARY COMPOUNDS; DEFECT FORMATION ENERGIES; DEFECTS FORMATION; DENSITY-FUNCTIONAL THEORY CALCULATIONS; EQUILIBRIUM CONDITIONS; FIRST-PRINCIPLE DENSITY-FUNCTIONAL THEORIES; FIRST-PRINCIPLE STUDY; FORMATION ENERGIES; TITANIUM OXYCARBIDE;

TITANIUM CARBIDE;

EID: 71649086736     PISSN: 09215107     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.mseb.2009.08.011     Document Type: Article

References (34)

1. Zhang X., Lu W., Zhang D., Wu R., Biang Y., and Fang P. Scr. Mater. 41 (1999) 39
2. Zehnder T., and Patscheider J. Surf. Coat Technol. 133 (2000) 138
3. Martev I.N. Vacuum 58 (2000) 327
4. Grigorov K.G., Grigorov G.I., Drajeva L., Bouchier D., Sporken R., and Caudano R. Vacuum 51 (1998) 153
5. Fernandes A.C., Carvalho P., Vaz F., Lanceros-Mendez S., Machado A.V., Parreira N.M.G., Pierson J.F., and Martin N. Thin Solid Films 515 (2006) 866
6. Marques L., Pinto H., Fernandes A.C., Banach O., Ramos M.M.D., and Vaz F. Appl. Surf. Sci. 255 (2009) 5615
7. Pollini I., Mosser A., and Parlebas J.C. Phys. Rep. 355 (2001) 1
8. Watanabe D., Terasaki O., Jostsons A., and Castles J.R. In: Eyring L., and O'Keefe M. (Eds). The Chemistry of Extended Defects in Non-Metallic Solids (1970), North-Holland, Amsterdam 238
9. Delplancke-Ogletree M.P., and Monteiro O.R. J. Vac. Sci. Technol. A 15 (1997) 1943
10. Wolf W., Podloucky R., Antretter T., and Fischer F.D. Philos. Mag. B 79 (1999) 839
11. Morelli D.T. Phys. Rev. B 44 (1991) 5453
12. Guemmaz M., Mosser A., and Parlebas J.C. J. Electr. Spectr. Rel. Phenom. 107 (2000) 91
13. Bartkowski S., Neumann M., Kurmaev E.Z., Fedorenko V.V., Shamin S.N., Cherkashenko V.M., Nemnonov S.N., Winiarski A., and Rubie D.C. Phys. Rev. B 56 (1997) 10656
14. Dunand A., Flack H.D., and Yvon K. Phys. Rev. B 31 (1985) 2299
15. Valeeva A.A., Rempel A.A., and Gusev A.I. Inorg. Mater. 37 (2001) 603
16. Valeeva A.A., Rempel A.A., Sprengel W., and Schaefer H.-E. Phys. Rev. B 75 (2007) 094107
17. Marques L.S., Fernandes A.C., Vaz F., and Ramos M.M.D. Plasma Process. Polym. 4 (2007) S195
18. Redinger J., Eibler R., Herzig P., Neckel A., Podloucky R., and Wimmer E. J. Phys. Chem. Solids 46 (1985) 383
19. Hugosson H.W., Korzhavyi P., Jansson U., Johansson B., and Eriksson O. Phys. Rev. B 63 (2001) 165116
20. Korzhavyi P., Pourovskii L.V., Hugosson H.W., Ruban A.V., and Johansson B. Phys. Rev. Lett. 88 (2002) 015505
21. Dridi Z., Bouhafs B., Ruterana P., and Aourag H. J. Phys. Condens Matter 14 (2002) 10237
22. Scott A.J., Brydson R., MacKenzie M., and Craven A.J. Phys. Rev. B 63 (2001) 245105
23. Leung C., Weinert M., Allen P.B., and Wentzcovitch R.M. Phys. Rev. B 54 (1996) 7857
24. Ahuja R., Eriksson O., Wills J.M., and Johansson B. Phys. Rev. B 53 (1996) 3072
25. Barman S.R., and Sarma D.D. Phys. Rev. B 49 (1994) 16141
26. Andersson D.A., Korzhavyi P.A., and Johansson B. Phys. Rev. B 71 (2005) 144101
27. Kresse G., and Furthmüller J. Comput. Math. Sci. 6 (1996) 15
28. Kresse G., and Furthmüller J. Phys. Rev. 54 (1996) 11169
29. Kresse G., and Hafner J. Phys. Rev. B 47 (1997) 558
30. Blöchl P.E. Phys. Rev. B 17 (1994) 953
31. Monkhorst J.H., and Pack J. Phys. Rev. 13 (1976) 5188
32. Zhang S.B., and Northrup J.E. Phys. Rev. B 47 (1991) 6791
33. Lee S.-G., and Chang K.J. Phys. Rev. B 53 (1996) 9784
34. Tsetseris L., and Pantelides S.T. Acta Mater. 56 (2008) 2864