Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds

Computational Materials Science

Volumn 95, Issue , 2014, Pages 221-227

  Wu, Zhenli ^a   Chen, Huangyu ^a   Gao, Ning ^a   Zhang, Enhui ^a   Yang, Jianping ^a   Yang, Tao ^a   Li, Xing'Ao ^a   Huang, Wei ^a  

^a NANJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

Author keywords

Ab initio; Optical and elastic properties

Indexed keywords

MECHANICAL PROPERTIES; OPTICAL PROPERTIES;

AB INITIO; AB INITIO CALCULATIONS; DEVICE APPLICATION; ELASTIC PROPERTIES; ELECTRONIC AND OPTICAL PROPERTIES; FP-LAPW; FULL-POTENTIAL LINEARIZED AUGMENTED PLANE WAVES; TOTAL-ENERGY CALCULATIONS;

CALCULATIONS;

EID: 84906315656     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.07.035     Document Type: Article

References (24)

1. R. Juza, and H. Hahn Allg. Chem. 239 1938 282 287
2. X.A. Li, Q.F. Bai, J.P. Yang, Y.T. Li, L.X. Wang, H.Y. Wang, S.L. Ren, S.L. Liu, and W. Huang Vacuum 89 2013 78 81
3. N. Matsunami, H. Kakiuchida, M. Tazawa, M. Sataka, H. Sugai, and S. Okayasu Nucl. Instrum. Methods Phys. Res. B 267 2009 2653 2656
4. A.L. Ji, N.P. Lu, L. Gao, W.B. Zhang, L.G. Liao, and Z.X. Cao J. Appl. Phys. 113 2013 043705
5. T. Maruyama, and T. Morishita J. Appl. Phys. 78 1995 4104 4107
6. M. Asano, K. Umeda, and A. Tasaki Jpn. J. Appl. Phys. 29 1990 1985 1986
7. D.M. Borsa, S. Grachev, C. Presura, and D.O. Boerma Appl. Phys. Lett. 80 2002 1823
8. N. Pereira, L. Dupont, J.M. Tarascon, L.C. Klein, and G.G. Amatucci J. Electrochem. Soc. 150 2003 1273 1280
9. M.G. Moreno-Armenta, G. Soto, and N. Takeuchi J. Alloys Compd. 509 2011 1471 1476
10. M.G. Moreno-Armenta, W.L. Perez, and N. Takeuchi Solid State Sci. 9 2007 166 172
11. X.Y. Cui, A. Soon, A.E. Phillips, R.k. Zheng, Z.W. Liu, B. Delley, S.P. Ringer, and C. Stampfl J. Magn. Magn. Mater. 324 2012 3138 3143
12. H.Y. Chen, X.A. Li, J.Z. Zhao, Z.L. Wu, T. Yang, Y.W. Ma, W. Huang, and K.L. Yao Comput. Thero. Chem. 1018 2013 71 76
13. X.A. Li, J.P. Yang, A.Y. Zuo, Z.B. Yuan, Z.L. Liu, and K.L. Yao J. Mater. Sci. Technol. 25 2009 233 236
14. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244 13249
15. F. Birch Phys. Rev. 71 1947 809 824
16. Inorganic Crystal Structure Datebase (ICSD), #25675, (2006).
17. G.V. Skinko, and N.A. Smirnow J. Phys.: Condens. Matter. 14 2002 6989 7005
18. S.N. Li, and Y. Liu Sin-CH ED Acta Physica Sinica. 59 2010 6882 6888
19. M.B. Kanoun, A.E. Merad, J. Cibert, H. Aourag, and G. Merad J. Alloys Compd. 366 2004 86 93
20. A.E. Merad, H. Aourag, B. Khelifa, C. Mathieu, and G. Merad Superlatt. Microstruct. 30 2001 241 251
21. F. Wooten Optical Properties of Solids 1972 Academic New York
22. C.P. Chen Optik 124 2013 3230 3234
23. Y.Q. Shen, and Z.X. Zhou J. Appl. Phys. 103 2008 074113 074116
24. M. Dadsetani, and A. Pourghazi Phys. Rev. B 73 2006 195102 195104