First-principles study on stability and electronic properties of MC and Mn+1ACn phases

Wuli Xuebao/Acta Physica Sinica

Volumn 63, Issue 23, 2014, Pages

  Yang, Jian Hui ^a   Chen, Yan Xing ^a   Wu, Li Hui ^a   Wei, Shi Hao ^b  

^a QUZHOU UNIVERSITY   (China)

^b NINGBO UNIVERSITY   (China)

Author keywords

Electronic structures; First principles; MAX phases; Transition metal carbides

Indexed keywords

CALCULATIONS; CARBIDES; CHARGE TRANSFER; ELECTRONIC STRUCTURE; MANGANESE; SCANDIUM COMPOUNDS; SILICON CARBIDE; TRANSITION METALS;

EARLY TRANSITION METALS; ELECTRON-DEFICIENT; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; INTRINSIC MECHANISMS; MAX PHASIS; TRANSITION METAL CARBIDE;

ELECTRONIC PROPERTIES;

EID: 84916883787     PISSN: 10003290     EISSN: None     Source Type: Journal    
DOI: 10.7498/aps.63.237301     Document Type: Article

References (33)

1. Mashtalir O, Naguib M, Dyatkin B, Gogotsi Y, Barsoum M W 2013 Mater. Chem. Phys. 139 147
2. Mo Y, Rulis P, Ching W Y 2012 Phys. Rev. B 86 165122
3. Shein I R, Ivanovskii A L 2013 Physica B 410 42
4. Radovic M, Barsoum M W 2013 Am. Ceram. Soc. Bull. 92 20
5. Eklund P, Beckers M, Jansson U, Hogberg H, Hultman L 2010 Thin Solid Films 518 1851
6. Yang Z J, Guo Y D, Linghu R F, Cheng X L, Yang X D 2012 Chin. Phys. B 21 056301
7. Yang Z J, Linghu R F, Cheng X L, Yang X D 2012 Acta Phys. Sin. 61 046301 (in Chinese)
8. Yang Z J, Guo Y D, Linghu R F, Yang X D 2012 Chin. Phys. B 21 036301
9. Patel M K, Tallman D J, Valdez J A, Aguiar J, Anderoglu O, Tang M, Griggs J, Fu E G, Wang Y Q, Barsoum M W 2014 Scripta Mater. 77 1
10. Jiang J X, Jin S, Wang Z H, Tan C L 2011 Chin. Phys. Lett. 28 037101
11. Naguib M, Mashtalir O, Carle J, Presser V, Lu J, Hultman L, Gogotsi Y, Barsoum M W 2012 ACS Nano 6 1322
12. Medvedeva N I, Enyashin A N, Ivanovskii A L 2011 J. Struct. Chem. 52 785
13. Shein I R, Ivanovskii A L 2013 Micro. Nano Lett. 8 59
14. Hu Q K, Sun D D, Wu Q H, Wang H Y, Wang L B, Liu B Z, Zhou A G, He J L 2013 J. Phys. Chem. A 117 14253
15. Peng Q M, Guo J X, Zhang Q R, Xiang J Y, Liu B Z, Zhou A G, Liu R P, Tian Y J 2014 J. Am. Chem. Soc. 136 4113
16. Naguib M, Halim J, Lu J, Cook K M, Hultman L, Gogotsi Y, Barsoum M W 2013 J. Am. Chem. Soc. 135 15966
17. Dahlqvist M, Alling B, Rosen J 2010 Phys. Rev. B 81 220102
18. Eklund P, Dahlqvist M, Tengstrand O, Hultman L, Lu J, Nedfors N, Jansson U, Rosen J 2012 Phys. Rev. Lett. 109 035502
19. Dahlqvist M, Alling B, Abrikosov I A, Rosen J 2011 Phys. Rev. B 84 220403
20. Xie Y, Kent P 2013 Phys. Rev. B 87 235441
21. Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
22. Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
23. Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
24. Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
25. Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
26. Blochl P E 1994 Phys. Rev. B 50 17953
27. Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
28. Lontsi-Fomena M, Villesuzanne A, Doumerc J P, Frayret C, Pouchard M 2008 Comput. Mater. Sci. 44 53
29. Shein I R, Ivanovskii A L 2012 Comput. Mater. Sci. 65 104
30. Zhou Y C, Wang X H, Sun Z M, Chen S Q 2001 J. Mater. Chem. 11 2335
31. Wang J, Chen X G, Yang N, Fang Z Z 1993 Appl. Phys. A: Mater. 56 307
32. Pfluger J, Fink J, Weber W, Bohnen K P, Crecelius G 1984 Phys. Rev. B 30 1155
33. Khazaei M, Arai M, Sasaki T, Chung C Y, Venkataramanan N S, Estili M, Sakka Y, Kawazoe Y 2013 Adv. Funct. Mater. 23 2185