Structural, elastic and electronic properties of new antiperovskite-like ternary nitrides AlNNi3, GaNNi3 and InNNi3 as predicted from first principles

Computational Materials Science

Volumn 49, Issue 3, 2010, Pages 457-461

  Bannikov, V V ^a   Shein, I R ^a   Ivanovskii, A L ^a  

^a INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

Author keywords

Ab initio calculations; Elastic; Electronic properties; Structural

Indexed keywords

AB INITIO CALCULATIONS; ANTIPEROVSKITE; ELASTIC ELECTRONICS; EXCHANGE-CORRELATION POTENTIAL; FIRST-PRINCIPLES; FP-LAPW; FULL-POTENTIAL LINEARIZED AUGMENTED PLANE WAVES; GENERALIZED GRADIENT APPROXIMATIONS; TERNARY NITRIDES;

CALCULATIONS; ELECTRONIC PROPERTIES; NITRIDES;

STRUCTURAL PROPERTIES;

EID: 77955473507     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.05.036     Document Type: Article

References (38)

1. S.V. Krivovichev Z. Kristallogr. 223 2008 109
2. M.Y. Chern, D.A. Vennos, and F.J. Disalvo J. Solid State Chem. 96 1992 415
3. A.L. Ivanovskii Russ. Chem. Rev. 64 1995 499
4. R.E. Schaak, M. Avdeev, W.L. Lee, G. Lawes, H.W. Zandbergen, J.D. Jorgensen, N.P. Ong, A.P. Ramirez, and R.J. Cava J. Solid State Chem. 177 2004 1244
5. T. He, Q. Huang, A.P. Ramirez, Y. Wang, K.A. Regan, N. Rogado, M.A. Hayward, M.K. Haas, J.S. Slusky, K. Inumara, H.W. Zandbergen, N.P. Ong, and R.J. Cava Nature 411 2001 54
6. A.L. Ivanovskii Phys. Solid State 45 2003 1829
7. M. Uehara, A. Uehara, K. Kozawa, and Y. Kimishima J. Phys. Soc. Jpn. 78 2009 033702
8. C.A. Kuhnen, and A.V. dos Santos Solid State Commun. 85 1993 273
9. C.A. Kuhnen, and A.V. dos Santos J. Magn. Magn. Mater. 130 1994 353
10. K. Takenaka, and H. Takagi Appl. Phys. Lett. 87 2005 261902
11. W.H. Cao, B. He, C.Z. Liao, L.H. Yang, L.M. Zeng, and C. Dong J. Solid State Chem. 182 2009 3353
12. A.F. Dong, G.C. Che, W.W. Huang, S.L. Jia, H. Chen, and Z.X. Zhao Physica C 422 2005 65
13. P. Tong, Y.P. Sun, X.B. Zhu, and W.H. Song Phys. Rev. B 74 2006 224416
14. P. Tong, Y.P. Sun, X.B. Zhu, and W.H. Song Phys. Rev. B 73 2006 245106
15. I.R. Shein, and A.L. Ivanovskii Phys. Rev. B 77 2008 104101
16. V.V. Bannikov, I.R. Shein, and A.L. Ivanovskii Phys. Solid State 49 2007 1626
17. B.V. Beznosikov J. Struct. Chem. 44 2003 885
18. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna, 2001.
19. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
20. P.E. Blochl, O. Jepsen, and O.K. Anderson Phys. Rev. B 49 1994 16223
21. Z.F. Hou. .
22. G. Grimvall, Thermophysical Properties of Materials, North-Holland, Amsterdam, 1986.
23. W. Voigt, Lehrburch der Kristallphysik, Teubner, Leipzig, 1928.
24. A. Reuss Z. Angew. Math. Mech. 9 1929 49
25. R. Hill Proc. Phys. Soc. Lond. 65 1952 350
26. M.L. Cohen Phys. Rev. B 32 1985 7988
27. R.D. King-Smith D. Vanderbilt. Phys. Rev. B 49 1994 5828
28. I.R. Shein, V.V. Bannikov, and A.L. Ivanovskii Physica C 468 2008 1
29. V.V. Bannikov, I.R. Shein, and A.L. Ivanovskii J. Struct. Chem. 51 2010 170
30. S.F. Pugh Philos. Mag. 45 1954 823
31. M. Jahnátek, J. Hafner, and M. Krají Phys. Rev. B 79 2009 224103
32. A. Mattesini, R. Ahuja, and B. Johansson Phys. Rev. B 68 2003 184108
33. V. Tvergaard, and J.W. Hutchinson J. Am. Ceram. Soc. 71 1988 157
34. C. Zener, Elasticity and Anelasticity of Metals, University of Chicago, Chicago, 1948.
35. J. Haines, J.M. Leger, and G. Bocquillon Ann. Rev. Mater. Res. 31 2001 1
36. R.F.W. Bader Atoms in Molecules: A Quantum Theory International Series of Monographs on Chemistry 1990 Clarendon Press Oxford
37. C. Li, W.G. Chen, F. Wang, S.F. Li, Q. Sun, S. Wang, and Y. Jia J. Appl. Phys. 105 2009 123921
38. I.R. Shein, V.V. Bannikov, and A.L. Ivanovskii Phys. Status Solidi B 247 2010 72