Structural, electronic and magnetic properties of cementite-type Fe3X (X = B, C, N) by first-principles calculations

Solid State Sciences

Volumn 12, Issue 3, 2010, Pages 404-408

  Lv, Z Q ^a   Fu, W T ^a   Sun, S H ^a   Wang, Z H ^a   Fan, W ^a   Qv, M G ^a  

^a YANSHAN UNIVERSITY   (China)

Author keywords

Cementite; Crystal structure; Electronic structure; First principles; Magnetic properties

Indexed keywords

AVERAGE MAGNETIC MOMENTS; CEMENTITE; ELECTRONIC AND MAGNETIC PROPERTIES; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; IONICITIES; METALLICITIES; SHORT RANGE ORDERS;

BOND STRENGTH (CHEMICAL); CARBIDES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; MAGNETIC PROPERTIES;

CRYSTAL STRUCTURE;

EID: 77249114637     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2009.12.004     Document Type: Article

References (20)

1. Baldwin M.J., Haydon S.C., and Fewell M.P. Surf. Coat. Technol. 97 (1997) 97
2. Ismail M.I., Iskander S.S., and Saleh E.B. Surf. Technol. 12 (1981) 341-349
3. Selçuk B., Ipek R., Karami M.B., et al. J. Mater. Process. Technol. 103 (2000) 310
4. Li S.D., Bi H., Xie G.Z., et al. J. Magn. Magn. Mater. 282 (2004) 202
5. Hirosawa S., Kanekiyo H., Miyoshi T., et al. J. Alloys Compd. 408-412 (2006) 260
6. Li D., Zhang Z.D., Li W.F., et al. J. Magn. Magn. Mater. 307 (2006) 128-133
7. Houari A., Matar S.F., Belkhir M.A., and Nakhl M. Phys. Rev. B 75 (2007) 064420
8. Matterials Studio, Version 2.1.5 (2002), Accelrys Inc.
9. Kohn W., and Sham L.J. Phys.Rev. 140 (1965) A1133
10. Hohenberg P., and Kohn W. Phys.Rev. 136 (1964) B384
11. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
12. Hammer B., Hansen L.B., and Norskov J.K. Phys. Rev. B 59 (1999) 7413
13. Monkhorst H.J., and Pack J.D. Phys. Rev.B. 13 (1976) 5188
14. Wyckoff R. Crystal Structure (1964), Inter Science, New York 564
15. Murnaghan F.D. Proc. Natl. Acad. Sci. U.S.A. 30 (1944) 244
16. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
17. Wood I.G., Vocadlo L., Knight K.S., et al. J. Appl. Crystallogr. 37 (2004) 82
18. Xiao B., Feng J., Zhou C.T., Xing J.D., et al. Chem. Phys. Lett. 459 (2008) 129
19. Lv Z.Q., Zhang F.C., Sun S.H., et al. Comput. Mater. Sci. 44 (2008) 690-694
20. Ching W.Y., Xu Y.N., Harmon B.N., et al. Phys. Rev. B 42 (1990) 44