Structural and magnetic properties of NiC x and NiN x (x=0 to 13) solid solutions from first-principles calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 13, 2012, Pages

  Fang, C M ^a,b   Sluiter, M H F ^c   Van Huis, M A ^a,d   Zandbergen, H W ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b MATERIALS INNOVATION INSTITUTE M2I   (Netherlands)

^c DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^d UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84867754916     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.134114     Document Type: Article

References (50)

1. H. J. Goldschmidt, J. Iron Steel Inst. 160, 345 (1948).
2. S. Nagakura and S. Oketani, Trans. Iron Steel Inst. Jpn. 8, 265 (1968).
3. F. Gillot, J. Oró-Solé, and M. R. Palcín, J. Mater. Chem. JMACEP 0959-9428 10.1039/c0jm04144k 21, 9997 (2011).
4. Z. F. Li, R. G. Gordon, V. Pallem, H. Z. Li, and D. V. Shenai, Chem. Mater. CMATEX 0897-4756 10.1021/cm903636j 22, 3060 (2010).
5. Z. L. Schaefer, K. M. Weeber, R. Misra, P. Schiffer, and R. E. Schaak, Chem. Mater. 0897-4756 10.1021/cm200410s 23, 2475 (2011).
6. J. Choi and E. G. Gillan, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic900260u 48, 4470 (2009).
7. J. Y. Hwang, A. R. P. Singh, M. Chaudhari, J. Tiley, Y. T. Zhu, J. C. Du, and R. Banerjee, J. Phys. Chem. C 10.1021/jp102571g 114, 10424 (2010).
8. P. Hooker, B. J. Tan, K. J. Klabunde, and S. Suib, Chem. Mater. CMATEX 0897-4756 10.1021/cm00017a034 3, 947 (1991).
9. B. Ghosh, H. Dutta, and S. K. Pradhan, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2008.12.133 479, 193 (2009).
10. D. L. Leslie-Pelecky, X. Q. Zhang, S. H. Kim, M. Bonder, and R. D. Rieke, Chem. Mater. CMATEX 0897-4756 10.1021/cm9702979 10, 164 (1998).
11. D. Vampaire, F. Fettar, L. Ortega, F. Pierre, S. Miraglia, A. Sulprice, J. Pelletier, E. K. Hlil, and D. Fruchart, Appl. Phys. Lett. 106, 073911 (2009).
12. G. J. W. R. Dorman and M. Sikkens, Thin Solid Films THSFAP 0040-6090 10.1016/0040-6090(83)90290-0 105, 251 (1983). (Pubitemid 13589066)
13. R. Juza and W. Z. Sachsze, Z. Anorg. Allg. Chem. 10.1002/zaac.19432510205 251, 201 (1943).
14. G. W. Watt and D. D. Davies, J. Am. Chem. Soc. 0002-7863 10.1021/ja01191a062 70, 3753 (1948).
15. I. M. Neklyudov and A. N. Morozov, Physica B 10.1016/j.physb.2004.03.314 350, 325 (2004).
16. A. Leineweber, H. Jacobs, and S. Hull, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic0104860 40, 5818 (2001). (Pubitemid 33028923)
17. A. Leineweber, H. Jacobs, W. Kockelmann, S. Hull, and D. Hinz-Hübner, J. Alloys Compd. 10.1016/j.jallcom.2004.03.122 384, 1 (2004).
18. B. Jacobson and A. Westgren, Z. Phys. Chem. B 20, 361 (1933).
19. S. Nagakura, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.13.1005 13, 1005 (1958).
20. N. S. Gajbhiye, R. S. Ningthoujam, and J. Weissmüller, Phys. Status Solidi A PSSABA 0031-8965 10.1002/1521-396X(200202)189:3<691::AID- PSSA691>3.0.CO;2-3 189, 691 (2002). (Pubitemid 34404774)
21. P. Blaha, K. Schwartz, P. Sorantin, and S. B. Trickey, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/0010-4655(90)90187-6 59, 399 (1990). (Pubitemid 20710175)
22. L. Yue, R. Sabiryanova, E. M. Kirkpatrick, and D. L. Leslie-Pelecky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.8969 62, 8969 (2000). (Pubitemid 32372368)
23. M. Han, Q. Liu, J. H. He, Y. Song, Z. Xu, and J. M. Zhu, Adv. Mater. ADVMEW 0935-9648 10.1002/adma.200601460 19, 1096 (2007). (Pubitemid 46942274)
24. L. He, J. Magn. Magn. Mater. JMMMDC 0304-8853 10.1016/j.jmmm.2010.01.020 322, 1991 (2010).
25. I. R. Shein, N. I. Medvedeva, and A. L. Ivanovskii, Physica B 0921-4526 10.1016/j.physb.2005.10.093 371, 126 (2006). (Pubitemid 43033283)
26. J. S. Gibson, J. Uddin, T. R. Cundari, N. K. Bodiford, and A. K. Wilson, J. Phys.: Condens. Matter 10.1088/0953-8984/22/44/445503 22, 445503 (2010).
27. L. Lu, M. L. Sui, and K. Lu, Science SCIEAS 0036-8075 10.1126/science.287.5457.1463 287, 1463 (2000). (Pubitemid 30127134)
28. W. P. Tong, N. R. Tao, Z. B. J. Lu, and K. Lu, Science SCIEAS 0036-8075 10.1126/science.1080216 299, 686 (2003). (Pubitemid 36163377)
29. H. J. Grabke, Corrosion 0010-9312 10.5006/1.3280583 56, 801 (2000).
30. S. Simonetti, L. Moro, G. Brizuela, and A. Juan, J. Phys. D: Appl. Phys. JPAPBE 0022-3727 10.1088/0022-3727/41/12/125006 41, 125006 (2008).
31. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
32. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
33. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
34. G. Kresse and D. Joubert, Phys. Rev. B 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
35. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
36. C. Amador, W. R. L. Lambrecht, and B. Segall, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.1870 46, 1870 (1992).
37. C. M. Fang, M. A. van Huis, M. H. F. Sluiter, and H. W. Zandbergen, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2010.01.025 58, 2968 (2010).
38. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
39. R. Wyckoff, Crystal Structures (Interscience, New York, 1964).
40. A. Hemenger and H. Weik, Acta Crystallogr. 0365-110X 10.1107/ S0365110X65004206 19, 690 (1965).
41. J. G. Wright and J. Goddard, Philos. Mag. PHMAA4 0031-8086 10.1080/14786436508224236 11, 485 (1965).
42. C. M. Fang, M. A. van Huis, and H. W. Zandbergen, Scr. Mater. SCMAF7 1359-6462 10.1016/j.scriptamat.2010.08.048 64, 296 (2011).
43. C. M. Fang, M. H. F. Sluiter, M. A. van Huis, C. K. Ande, and H. W. Zandbergen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.055503 105, 055503 (2010).
44. C. M. Fang, M. A. van Huis, and H. W. Zandbergen, Phys. Rev. B 1098-0121 10.1103/PhysRevB.80.224108 80, 224108 (2009).
45. M. Singleton and P. Nash, Bull. Alloy Phase Diagrams BAPDDW 0197-0216 10.1007/BF02881419 10, 121 (1989).
46. H. A. Wriedt, Bull. Alloy Phase Diagrams BAPDDW 0197-0216 10.1007/BF02887159 6, 558 (1985).
47. A. F. Guillermet and K. Frisk, Int. J. Thermophys. IJTHDY 0195-928X 10.1007/BF00500762 12, 417 (1991).
48. C. M. Fang, M. A. van Huis, J. Jansen, and H. W. Zandbergen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.094102 84, 094102 (2011).
49. Y. Kraftmakher, Phys. Rep. PRPLCM 0370-1573 10.1016/S0370-1573(97)00082-3 299, 79 (1998).
50. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.86.134114 for details on the supercells and local magnetic moments.