Structural stability, phase transition, and mechanical and electronic properties of transition metal nitrides MN (M = Tc, Re, Os, and Ir): First-principles calculations

Computational Materials Science

Volumn 56, Issue , 2012, Pages 116-121

  Wang, Yachun ^a   Yao, Tiankai ^a   Li, Hui ^a   Lian, Jie ^b   Li, Jihui ^a   Li, Zhiping ^a   Zhang, Jingwu ^a   Gou, Huiyang ^a  

^a YANSHAN UNIVERSITY   (China)

^b RENSSELAER POLYTECHNIC INSTITUTE   (United States)

Author keywords

First principles total energy calculations; Mechanical properties; Phase transition; Structural stability

Indexed keywords

DIFFERENT STRUCTURE; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; INDIRECT BAND GAP; MECHANICAL AND ELECTRONIC PROPERTIES; NIAS-TYPE STRUCTURE; STRUCTURAL STABILITIES; TECHNOLOGICAL APPLICATIONS; TOTAL ENERGY CALCULATION; TRANSITION METAL NITRIDES; TYPE STRUCTURES;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; IRIDIUM; MECHANICAL PROPERTIES; NIOBIUM OXIDE; OSMIUM; PHASE TRANSITIONS; STABILITY; TITANIUM NITRIDE; TRANSITION METALS;

CALCULATIONS;

EID: 84862785558     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.01.005     Document Type: Article

References (45)

1. T. Maruyama, and T. Morishita Appl. Phys. Lett. 69 1996 890
2. S. Yamanaka, K. Hotehama, and H. Kawaji Nature (London) 392 1998 580
3. A. Leineweber, H. Jacobs, and S. Hull Inorg. Chem. 40 2001 5818
4. A. Kaul, T. Sands, and T. Van Duzer J. Mater. Res. 16 2001 1223
5. P.F. McMillan Nat. Mater. 1 2002 19
6. A. Zerr, G. Miehe, and R. Boehler Nat. Mater. 2 2003 185
7. M. Chhowalla, and H.E. Unalan Nat. Mater. 4 2005 317
8. Z.G. Wu, X.J. Chen, V.V. Struzhkin, and R.E. Cohen Phys. Rev. B 71 2005 214103
9. A.L. Ivanovskii Russ. Chem. Rev. 78 2009 303
10. A.F. Young, J.A. Montoya, C. Sanloup, M. Lazzeri, E. Gregoryanz, and S. Scandolo Phys. Rev. B 73 2006 153102
11. C.Z. Fan, S.Y. Zeng, L.X. Li, Z.J. Zhan, R.P. Liu, W.K. Wang, P. Zhang, and Y.G. Yao Phys. Rev. B 74 2006 125118
12. R. Yu, Q. Zhan, and X.F. Zhang Appl. Phys. Lett. 88 2006 051913
13. H.Y. Gou, L. Hou, J.W. Zhang, G.F. Sun, L.H. Gao, and F.M. Gao Appl. Phys. Lett. 89 2006 141910
14. Y.X. Wang, M. Arai, T. Sasaki, and C.Z. Fan Phys. Rev. B 75 2007 104110
15. Z.J. Wu, X.F. Hao, X.J. Liu, and J. Meng Phys. Rev. B 75 2007 054115
16. J.A. Montoya, A.D. Hernandez, C. Sanloup, E. Gregoryanz, and S. Scandolo Appl. Phys. Lett. 90 2007 011909
17. A.D. Hernández, J.A. Montoya, G. Profeta, and S. Scandolo Phys. Rev. B 77 2008 092504
18. W. Chen, J.S. Tse, and J.Z. Jiang Solid State Commun. 150 2010 181
19. Y. Li, H. Wang, Q. Li, Y. Ma, T. Cui, and G. Zou Inorg. Chem. 48 2009 9904
20. A. Friedrich, B. Winkler, K. Refson, and V. Milman Phys. Rev. B 82 2010 224106
21. R. de Paiva, R.A. Nogueira, and J.L.A. Alves Phys. Rev. B 75 2007 085105
22. Y. Liang, C. Li, W.L. Guo, and W.Q. Zhang Phys. Rev. B 79 2009 024111
23. K.K. Korir, G.O. Amolo, N.W. Makau, and D.P. Joubert Diamond. Rel. Mater. 20 2011 15
24. W. Chen, and J.Z. Jiang J. Alloys Compd. 499 2010 243
25. Y.L. Li, and Z. zeng Solid State Commun. 149 2009 1591
26. V.V. Bannikov, I.R. Shein, and A.L. Ivanovskii Phys. Status Solidi B 248 2011 1369
27. E. Zhao, and Z. Wu J. Solid State Chem. 181 2008 2814
28. Y. Liang, B. Zhang, and J. Zhao Solid State Commun. 146 2008 450
29. H. Racheda, D. Racheda, R. Khenatabc, S. Benaliaa, M. Rabaha, F. Semari, and H. Righi Phase Trans. 83 2011 269
30. W. Li, and Y. Ma Solid State Commun. 150 2010 759
31. MATERIALS STUDIO, Version 2.1.5, Accelrys Inc., 2002.
32. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
33. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
34. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
35. D. Vanderbilt Phys. Rev. B 41 1990 7892
36. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
37. M. Born Proc. Cambridge Philos. Soc. 36 1940 160
38. M. Born, and K. Huang Dynamical Theory of Crystal Lattices 1956 Clarendon Oxford
39. D.C. Wallace Thermodynamics of Crystals 1972 Wiley New York
40. R. Hill Proc. Phys. Soc. London 65 1952 350
41. Y.L. Liang, X. Yuan, and W.Q. Zhang J. Appl. Phys. 109 2011 053501
42. H. Gou, L. Hou, J. Zhang, and F. Gao Appl. Phys. Lett. 92 2008 241901
43. J.E. Lowther Solid State Commun. 148 2008 563
44. P. Ravindran, Lars Fast, P.A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson J. Appl. Phys. 84 1998 4891
45. X.Q. Chen, H.Y. Niu, C. Franchin, D.Z. Li, and Y.Y. Li Intermetallics 19 2011 1275