Electronic properties and pressure effect on the structural behaviour of M2AC (M = V, Nb and A = P, As)

Computational Materials Science

Volumn 48, Issue 1, 2010, Pages 174-178

  Medkour, Y ^a   Roumili, A ^a   Boudissa, M ^a   Maouche, D ^a   Louail, L ^a   Gamoura, A ^a  

^a FERHAT ABBAS UNIVERSITY   (Algeria)

Author keywords

Ab initio calculations; Electronic properties; Pressure effect; Ternary carbides

Indexed keywords

BAND STRUCTURE; CALCULATIONS; CARBIDES; CHEMICAL BONDS; ELASTIC MODULI; ELECTRONIC PROPERTIES; EQUATIONS OF STATE OF SOLIDS; LATTICE CONSTANTS; NIOBIUM; STRUCTURAL PROPERTIES;

AB INITIO CALCULATIONS; BIRCH-MURNAGHAN EQUATION OF STATE; BONDING PROPERTY; CHEMICAL BONDINGS; FIRST-PRINCIPLES CALCULATION; PARTIAL DENSITY OF STATE; STRUCTURAL BEHAVIOUR; TERNARY CARBIDE;

PRESSURE EFFECTS;

EID: 76449100706     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.12.024     Document Type: Article

References (30)

1. Barsoum M.W. Prog. Solid State Chem. 28 (2000) 201
2. Nowotny V.H. Prog. Solid State Chem. 2 (1970) 27
3. Barsoum M.W. Physical Properties of the MAX Phases. Encyclopaedia of Materials: Science and Technology (2006), Elsevier, Amsterdam pp. 1-11
4. Barsoum M.W., and Radovic M. Mechanical Properties of MAX Phases. Encyclopaedia of Materials: Science and Technology (2004), Elsevier, Amsterdam pp. 1-16
5. Barsoum M.W., and El-Raghy T. Am. Sci. 89 (2001) 334
6. Emmerlish J., Music D., Houben A., Dronskowski R., and Schneider J.M. Phys. Rev. B 76 (2007) 224111
7. Manoun B., Gulve R.P., Saxena S.K., Gupta S., Barsoum M.W., and Zha C.S. Phys. Rev. B 73 (2006) 024110
8. Sun Z., Ahuja R., Li S., and Schneider J.M. Appl. Phys. Lett. 83 (2003) 899
9. Sun Z., Li S., Ahuja R., and Schneider J. Solid State Commun. 129 (2004) 589
10. Wang J., and Zhou Y. Phys. Rev. B 69 (2004) 214111
11. Hug G. Phys. Rev. B 74 (2006) 184113
12. Sun Z., Music D., Ahuja R., Li S., and Schneider J.M. Phys. Rev. B 70 (2004) 92102
13. Bouhemadou A., Khenata R., Kharoubi M., and Medkour Y. Solid State Commun. 146 (2008) 175
14. Kumar R.S., Rekhi S., Cornelius A.L., and Barsoum M.W. Appl. Phys. Lett. 86 (2005) 111904
15. Liao T., Wang J., and Zhou Y. J. Phys.: Condens. Matter 18 (2006) L527
16. Lofland S.E., Hettinger J.D., Harrell K., Finkel P., Gupta S., Barsoum M.W., and Hug G. Appl. Phys. Lett. 84 (2004) 508
17. Clark S.J., Segall M.D., Pickard C.J., Hasnip P.J., Probert M.J., Refson K., and Payne M.C. Z. Kristallogr. 220 (2005) 567
18. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D.J. Rev. Mod. Phys. 64 (1992) 1045
19. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys.: Condens. Matter 14 (2002) 2717
20. Catlow C.R.A., Van Santen A.A., and Smit B. Computer Modelling of Microporous Materials (2004), Elsevier Academic Press, UK
21. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Snigh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
22. Pack J.D., and Monkhorst H.J. Phys. Rev. B 16 (1977) 1748
23. Warner J.A., Patil S.K.R., Khare S.V., and Masiulaniec K.C. Appl. Phys. Lett. 88 (2006) 101911
24. Liermann H.P., Snigh A.K., Manoun B., Saxena S.K., Prakapenka V.B., and Shen G. Int. J. Refract. Met. Hard Mater. 22 (2004) 129
25. Liermann H.P., Snigh A.K., Somayazulu M., and Saxena S.K. Int. J. Refract. Met. Hard Mater. 25 (2007) 386
26. Nye J.F. Dunod (1961)
27. Lee I.-H., and Martin R.M. Phys. Rev. B 56 (1997) 7197
28. Grossman J.C., Mizel A., Coté M., Cohen M.L., and Louie S.G. Phys. Rev. B 60 (1999) 6343
29. Zhou Y.C., Dong H.Y., Wang X.H., and Chen S.Q. J. Phys.: Condens. Matter 12 (2000) 9617
30. Ashcroft N.W., and Mermin N.D. Solid States Physics (1976), Saunders College, Philadelphia