Comparative study between LMTO and FPLAPW into the calculation of the electronic structure of carbide Cr23C6

Physica B: Condensed Matter

Volumn 387, Issue 1-2, 2007, Pages 136-142

  dos Santos, A V ^a  

^a DEPARTMENT OF FOOD ENGINEERING   (Brazil)

Author keywords

Carbide; Electronic structure; LAPW; LMTO; Perovskite

Indexed keywords

APPROXIMATION THEORY; BAND STRUCTURE; CARBIDES; CHARGE TRANSFER; CHROMIUM COMPOUNDS; PEROVSKITE; STEEL;

GENERALIZED GRADIENT APPROXIMATION (GGA); LINEAR MUFFIN TIN ORBITAL (LMTO); LINEAR PLAIN AND EXPANDED WAVES (LAPW); STATE PROPERTIES;

ELECTRONIC STRUCTURE;

EID: 33751423314     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2006.03.103     Document Type: Article

References (23)

1. Abdellaoui M., and Gaffet E. Acta Metall. Mater. 43 (1995) 1087
2. M. Tier, A. Bloyce, T. Bell, T. Strohaecker, The wear of plasma nitrided high speed steel, 11th Conference on Surface Modification Technologies SMT11, Paris, 8-10 September, 1997, pp. 887-897.
3. Huang H., and McCormick P.G. J. Alloys Compd. 256 (1997) 258
4. Saegusa N., Tsukagoshi T., Kita E., and Tasaki A. IEEE Trans. Magn. 19 (1983) 1629
5. M. Tier, A.V. dos Santos, C.A. Kuhnen, J.C. Krause, T. Strohaecker, Surface Modification Technology, London, vol. XV, 2002, pp. 225-231.
6. Andersen O.K. Phys. Rev. B 12 (1975) 3060
7. Skriver H.L. The LMTO Method: Muffin Tin Orbitals and Electronic Structure (1984), Springer, New York
8. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
9. P. Blaha, K. Schwarz, J. Luitz, Computer code WIEN97, Vienna University of Technology, 1997 (improved and update UNIX version of the original copyrighted WIEN code, which was published by P. Blaha, K. Schwarz, P. Sorontins, S.B. Trickey); P. Blaha, K. Schwarz, J. Luitz, Comput. Phys Commun. 59 (1990) 399.
10. D. Singh, Plane Waves Pseudo-potentials and the FPLAPW Method, vol. XV, Kluwer Academic publishers, Drodrecht, 2002, pp. 225-231.
11. Blochl P.E., Jepsen, and Andersen K. Phys. Ver. B 49 (1994) 16223
12. Kuhnen C.A., and dos Santos A.V. J Alloys Compd. 297 (2000) 68
13. Kuhnen C.A., and dos Santos A.V. J. Alloys Compd. 384 (2004) 80
14. dos Santos A.V., and Krause J.C. J. Magn. Magn. Mater. 283 (2004) 297
15. Kuhnen C.A., De Figueiredo R.S., Drago V., and Da Silva E.Z. J. Magn. Magn. Mater. 111 (1992) 95
16. Foct J., De Figueiredo R.S., Richard O., and Mormiroli J.P. Mater. Sci. Forum 225-227 (1996) 409
17. de Figueiredo R.S., and Foct J. Proceedings of ICAME-95. Rimini, Italy (1996) 509
18. de Figueiredo R.S., Kuhnen C.A., and dos Santos A.V. J. Magn. Magn. Mater. 173 (1997) 141
19. de Figueiredo R.S., Foct J., and de Araújo M.B.A. Hyperfine Interactions 2 C (1997) 235
20. Kuhnen C.A., De Figueiredo R.S., and dos Santos A.V. J. Magn. Magn. Mater. 219 (2000) 58
21. De Figueiredo R.S., Foct J., dos Santos A.V., and Kuhnen C.A. J. Alloys Compd. 315 (2001) 42
22. dos Santos A.V., da Costa M.I., and Kuhnen C.A. J. Magn. Magn. Mater. 166 (1997) 223
23. Paduani C., and Krause J.C. J. Appl. Phys. 86 (1999) 578