Structural and electronic properties of Li-ion battery cathode material MoF3 from first-principles

Journal of Solid State Chemistry

Volumn 227, Issue , 2015, Pages 25-29

  Li, A Y ^a   Wu, S Q ^b   Yang, Y ^c   Zhu, Z Z ^b  

^a XIAMEN UNIVERSITY OF TECHNOLOGY   (China)

^b XIAMEN UNIVERSITY   (China)

^c XIAMEN UNIVERSITY   (China)

Author keywords

Electronic structures; First principles; Magnetism; MoF3

Indexed keywords

CALCULATIONS; CATHODES; ELECTRIC BATTERIES; ELECTRODES; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; FLUORINE; MAGNETISM; METAL WORKING; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

ELECTRONIC AND MAGNETIC PROPERTIES; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; MOF3; MOTT-HUBBARD INSULATOR; STRUCTURAL AND ELECTRONIC PROPERTIES; TRANSITION METAL FLUORIDES;

LITHIUM-ION BATTERIES;

EID: 84926221974     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2015.03.019     Document Type: Article

References (33)

1. M. Armand, and J.M. Tarascon Nature 451 2008 652
2. J.M. Tarascon, and M. Armand Nature 414 2001 359
3. J. Li, R. Klo¯psch, M.C. Stan, S. Nowak, and M. Kunze J. Power Sources 196 2011 4821
4. C.Q. Zhu, C.H. Yang, W.D. Yang, and C.Y. Hsieh J. Alloys Compd. 496 2010 703
5. R.B. Araujo, R.H. Scheicher, J.S. de Almeida, A.F. da Silva, and R. Ahuja Solid State Commun. 173 2013 9
6. J.M. Wang, J.P. Hu, C.Y. Ouyang, S.Q. Shi, and M.S. Lei Solid State Commun. 151 2011 234
7. Y. Yamada, T. Doi, I. Tanaka, S. Okada, and J. Yamaki J. Power Sources 196 2011 4837
8. I. Bhaumik, S. Kumar, S. Ganesamoorthy, R. Bhatt, A.K. Karnal, and B.N.R. Sekhar Solid State Commun. 151 2011 1869
9. H. Kim, D.J. Kim, D.H. Seo, M.S. Yeom, K. Kang, D.K. Kim, and Y. Jung Chem. Mater. 24 2012 1205
10. H. Kim, R.A. Shakoor, C. Park, S.Y. Lim, J.S. Kim, K. Miyasaka, R. Kahraman, Y. Jung, and J.W. Choi Adv. Funct. Mater. 23 2013 1147
11. Y. Zheng, P. Zhang, S.Q. Wu, Y.H. Wen, Z.Z. Zhu, and Y. Yang J. Electrochem. Soc. 160 2012 A927
12. M. Nishijima, I.D. Gocheva, S. Okada, T. Doi, J. Yamaki, and T. Nishida J. Power Sources 190 2009 558
13. P. Liao, B.L. MacDonald, R.A. Dunlap, and J.R. Dahn Chem. Mater. 20 2008 454
14. T. Li, L. Li, Y.L. Cao, X.P. Ai, and H.X. Yang J. Phys. Chem. C 114 2010 3190
15. F. Badway, F. Cosandey, N. Pereira, and G.G. Amatucci J. Electrochem. Soc. 150 2003 A1318
16. H. Arai, S. Okada, Y. Sakurai, and J. Yamaki J. Power Source 68 1997 716
17. F. Badway, N. Pereira, F. Cosandey, and G.G. Amatucci J. Electrochem. Soc. 150 9 2003 A1209
18. A.N. Mansour, F. Badway, W.-S. Yoon, K.Y. Chung, and G.G. Amatucci J. Solid State Chem. 183 2010 3029
19. G.D. Du, Z.P. Guo, S.Q. Wang, R. Zeng, Z.X. Chen, and H.K. Liu Chem. Commun. 46 2010 1106
20. S.H. Lee, Y.H. Kim, R. Deshpande, and A.C. Dillon Adv. Mater. 20 2008 3627
21. M.K. Wilkinson, E.O. Wollan, H.R. Child, and J.W. Cable Phys. Rev. 121 1961 74
22. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
23. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
24. P. Blöchl Phys. Rev. B 50 1994 17953
25. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
26. I.V. Solovyev, and P.H. Dederichs Phys. Rev. B 50 1994 16861
27. F.G. Wang, Z.Y. Pang, L. Liang, and S.H. Han Phys. Rev. B 81 2010 134407
28. A. Jain, G. Hautier, and G. Ceder Phys. Rev. B 84 2011 045115
29. T. Saitoh, M. Nakatake, and A. Kakizaki Phys. Rev. B 66 2002 035112
30. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
31. F. Averdunk, and R. Hoppe J. Less-Common. Met. 161 1990 135
32. R.F. Li, S.Q. Wu, Y. Yang, and Z.Z. Zhu J. Phys. Chem. C 114 2010 16813
33. G. Valerio, M. Catti, R. Dovesi, and R. Orlando Phys. Rev. B 52 1995 2422