Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: A first-principles investigation

Journal of Physics Condensed Matter

Volumn 26, Issue 2, 2014, Pages

  Liu, Z T Y ^a   Zhou, X ^a   Khare, S V ^a   Gall, D ^b  

^a UNIVERSITY OF TOLEDO   (United States)

^b RENSSELAER POLYTECHNIC INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

3D-TRANSITION METAL NITRIDE; AB INITIO CALCULATIONS; CALCULATED VALUES; CESIUM CHLORIDE; COMPUTATIONAL RESULTS; FIRST-PRINCIPLES INVESTIGATIONS; MECHANICAL AND ELECTRONIC PROPERTIES; MECHANICALLY STABLE;

CALCULATIONS; CESIUM; CESIUM COMPOUNDS; CHLORINE COMPOUNDS; ELASTIC CONSTANTS; ELASTIC MODULI; ELECTRONIC PROPERTIES; FRACTURE MECHANICS; LATTICE CONSTANTS; TRANSITION METALS; WETLANDS; ZINC COMPOUNDS; ZINC SULFIDE;

TITANIUM NITRIDE;

CESIUM; CESIUM CHLORIDE; CHLORIDE; INORGANIC SALT; ZINC;

ARTICLE; CHEMISTRY; ELASTICITY; ELECTRON; MECHANICS; QUANTUM THEORY; TEMPERATURE;

CESIUM; CHLORIDES; ELASTICITY; ELECTRONS; MECHANICAL PROCESSES; QUANTUM THEORY; SALTS; TEMPERATURE; ZINC;

EID: 84890737328     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/26/2/025404     Document Type: Article

References (76)

1. Jhi S H, Ihm J, Louie S G and Cohen M L 1999 Nature 399 132 (Pubitemid 29230428)
2. Jhi S H, Louie S G, Cohen M L and Ihm J 2001 Phys. Rev. Lett. 86 3348 (Pubitemid 32380632)
3. Jhi S H, Louie S G, Cohen M L and Morris J W 2001 Phys. Rev. Lett. 87 075503
4. Liu A Y and Cohen M L 1989 Science 245 841
5. Chen X J et al 2005 Proc. Natl Acad. Sci. USA 102 3198 (Pubitemid 40328022)
6. Kodambaka S, Khare S V, Petrov I and Greene J E 2006 Surf. Sci. Rep. 60 55 (Pubitemid 43012743)
7. Kodambaka S, Khare S V, Petrova V, Johnson D D, Petrov I and Greene J E 2003 Phys. Rev. B 67 035409
8. Holleck H 1986 J. Vac. Sci. Technol. A 4 2661
9. Montoya J A, Hernandez A D, Sanloup C, Gregoryanz E and Scandolo S 2007 Appl. Phys. Lett. 90 011909 (Pubitemid 46068308)
10. Young A F, Sanloup C, Gregoryanz E, Scandolo S, Hemley R J and Mao H K 2006 Phys. Rev. Lett. 96 155501 (Pubitemid 43671448)
11. Crowhurst J C, Goncharov A F, Sadigh B, Evans C L, Morrall P G, Ferreira J L and Nelson A J 2006 Science 311 1275 (Pubitemid 43334714)
12. Gregoryanz E, Sanloup C, Somayazulu M, Badro J, Fiquet G, Mao H K and Hemley R J 2004 Nature Mater. 3 294
13. Butenko Y V, Alves L, Brieva A C, Yang J, Krishnamurthy S and Siller L 2006 Chem. Phys. Lett. 430 89 (Pubitemid 44465861)
14. Siller L, Peltekis N, Krishnamurthy S, Chao Y, Bull S J and Hunt M R C 2005 Appl. Phys. Lett. 86 221912 (Pubitemid 40861584)
15. Krishnamurthy S, Montalti M, Wardle M G, Shaw M J, Briddon P R, Svensson K, Hunt M R C and Siller L 2004 Phys. Rev. B 70 045414
16. Liang Y C, Li C, Guo W L and Zhang W Q 2009 Phys. Rev. B 79 024111
17. Zhao W J, Bin Xu H and Wang Y X 2009 Phys. Status Solidi RRL 3 272
18. Patil S K R, Khare S V, Tuttle B R, Bording J K and Kodambaka S 2006 Phys. Rev. B 73 104118 (Pubitemid 43494332)
19. Zhao E J, Wang J P, Meng J and Wu Z J 2010 Comput. Mater. Sci. 47 1064
20. Zhao E J and Wu Z J 2008 J. Solid State Chem. 181 2814
21. Patil S K R, Mangale N S, Khare S V and Marsillac S 2008 Thin Solid Films 517 824
22. Chen W and Jiang J Z 2010 J. Alloys Compunds 499 243
23. Holec D, Friak M, Neugebauer J and Mayrhofer P H 2012 Phys. Rev. B 85 064101
24. Brik M G and Ma C G 2012 Comput. Mater. Sci. 51 380
25. Zaoui A, Kacimi S, Bouhafs B and Roula A 2005 Physica B 358 63 (Pubitemid 40391510)
26. Eck B, Dronskowski R, Takahashi M and Kikkawa S 1999 J. Mater. Chem. 9 1527
27. Häglund J, Grimvall G, Jarlborg T and Guillermet A F 1991 Phys. Rev. B 43 14400
28. Chen H H, Peng F, Mao H K, Shen G Y, Liermann H P, Li Z O and Shu J F 2010 J. Appl. Phys. 107 113503
29. Liu K, Zhou X L, Chen H H and Lu L Y 2012 Physica B 407 3617
30. Meng W J and Eesley G L 1995 Thin Solid Films 271 108
31. Shin C S, Gall D, Hellgren N, Patscheider J, Petrov I and Greene J E 2003 J. Appl. Phys. 93 6025
32. Shebanova O, Soignard E and McMillan P F 2006 High Press. Res. 26 87 (Pubitemid 44034600)
33. Dzivenko D, Zerr A, Guignot N, Mezouar M and Riedel R 2010 Europhys. Lett. 92 66001
34. Wang Y C, Yao T K, Li H, Lian J, Li J H, Li Z P, Zhang J W and Gou H Y 2012 Comput. Mater. Sci. 56 116
35. Hugosson H W, Jansson U, Johansson B and Eriksson O 2001 Science 293 2434 (Pubitemid 32917320)
36. de Paiva R, Nogueira R A and Alves J L A 2007 Phys. Rev. B 75 085105
37. Korir K K, Amolo G O, Makau N W and Joubert D P 2011 Diamond Relat. Mater. 20 157
38. Srivastava A, Chauhan M and Singh R K 2011 Phys. Status Solidi b 248 2793
39. Kohn W and Sham L J 1965 Phys. Rev. 140 1133
40. Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
41. Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15 (Pubitemid 126412269)
42. Kresse G and Hafner J 1993 Phys. Rev. B 48 13115
43. Vanderbilt D 1990 Phys. Rev. B 41 7892
44. Kresse G and Hafner J 1994 J. Phys.: Condens. Matter 6 8245
45. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
46. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
47. Stampfl C, Mannstadt W, Asahi R and Freeman A J 2001 Phys. Rev. B 63 155106
48. Juan Y M and Kaxiras E 1993 Phys. Rev. B 48 14944
49. Ateser E, Ozisik H, Colakoglu K and Deligoz E 2011 Comput. Mater. Sci. 50 3208
50. Fan C Z, Zeng S Y, Li L X, Zhan Z J, Liu R P, Wang W K, Zhang P and Yao Y G 2006 Phys. Rev. B 74 125118 (Pubitemid 44484386)
51. Ivanovskii A L 2012 Prog. Mater. Sci. 57 184
52. Lopuszynski M and Majewski J A 2007 Phys. Rev. B 76 045202
53. Wu Z and Meng J 2008 Comput. Mater. Sci. 43 495
54. Yang Y, Lu H, Yu C and Chen J M 2009 J. Alloys Compunds 485 542
55. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
56. Murnaghan F D 1944 Proc. Natl Acad. Sci. USA 30 244
57. Fu H Z, Li D H, Peng F, Gao T and Cheng X L 2008 Comput. Mater. Sci. 44 774
58. Blöchl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16223
59. Kim J O, Achenbach J D, Mirkarimi P B, Shinn M and Barnett S A 1992 J. Appl. Phys. 72 1805
60. Pearson W B 1972 The Crystal Chemistry and Physics of Metals and Alloys (New York: Wiley) p 151 (Table 4-4)
61. Wallace D C 1972 Thermodynamics of Crystals (New York: Wiley) chapter 1
62. Haines J, Leger J M and Bocquillon G 2001 Annu. Rev. Mater. Sci. 31 1 (Pubitemid 33073844)
63. Miao N H, Sa B S, Zhou J A and Sun Z M 2011 Comput. Mater. Sci. 50 1559
64. Teter D M 1998 MRS Bull. 23 22
65. Chen X Q, Niu H Y, Li D Z and Li Y Y 2011 Intermetallics 19 1275
66. Tian Y, Xu B and Zhao Z 2012 Int. J. Refract. Met. Hard Mater. 33 93
67. Helmersson U, Todorova S, Barnett S A, Sundgren J E, Markert L C and Greene J E 1987 J. Appl. Phys. 62 481
68. Musil J 2000 Surf. Coat. Technol. 125 322 (Pubitemid 30233932)
69. Abrahams S C and Hsu F S L 1975 J. Chem. Phys. 63 1162
70. Madelung E 1910 Phys. Z. 11 898
71. Einstein A 1911 Ann. Phys., Lpz. 34 170
72. Einstein A 1911 Ann. Phys., Lpz. 34 590
73. Einstein A 1911 Ann. Phys., Lpz. 35 679
74. Deus P and Schneider H A 1983 Cryst. Res. Technol. 18 491
75. Lindemann F 1910 Phys. Z. 11 609
76. Wang Y X, Arai M and Sasaki T 2007 Appl. Phys. Lett. 90 061922