First-principles DFT + U studies of the atomic, electronic, and magnetic structure of α-MnO 2 (cryptomelane)

Chemical Physics Letters

Volumn 544, Issue , 2012, Pages 53-58

  Cockayne, Eric ^a   Li, Lan ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETICS; CRYPTOMELANE; EDGE SHARING; INDIRECT BAND GAP;

ANTIFERROMAGNETISM; CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDRIDES; MAGNETIC STRUCTURE; MANGANESE; OXIDE MINERALS;

MANGANESE OXIDE;

EID: 84864684053     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.06.061     Document Type: Article

References (23)

1. M. Toupin, T. Brousse, and D. Belanger Chem. Mater. 14 2002 3946
2. X. Wang, and Y. Li J. Am. Chem. Soc. 214 2002 2880
3. F.Y. Cheng, J.Z. Zhao, W. Song, C.S. Li, H. Ma, J. Chen, and P.W. Shen Inorg. Chem. 45 2006 2038
4. S.L. Suib Acct. Chem. Res. 41 2008 479
5. S.L. Suib J. Mater. Chem. 18 2008 1623
6. L. Espinal J. Am. Chem. Soc. 134 2012 7944 (and Supplementary Information therein)
7. A.N. Grundy, B. Hallstedt, and L.J. Gauckler J. Phase Equilib. 24 2003 21
8. C. Klein, and C.S. Hulbrut Jr. Manual of Mineralogy 1977 John Wiley & Sons New York
9. A. Bystrom, and A.M. Bystrom Acta Crystollogr. 3 1950 146
10. K.-H. Hellwege, A.M. Hellwege (Eds.), Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology, New Series III.7.b.1, Springer-Verlag, Berlin, 1975.
11. T. Gao, M. Glerup, F. Krumeich, R. Nesper, H. Fjellvag, and P. Norby J. Phys. Chem. C 112 2008 13134
12. Y. Li, H.Q. Xie, J.F. Wang, and L.F. Chen Mater. Lett. 65 2011 403
13. H.W. Ma, J.F. Shen, M. Shi, B. Yan, N. Li, and M.X. Ye Mater. Res. Bull. 46 2011 1461
14. G. Kresse, and J. Joubert Phys. Rev. B 59 1999 1758
15. P.E. Blochl Phys. Rev. B 50 2004 17953
16. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke Phys. Rev. Lett. 100 2008 136406
17. C. Franchini, R. Podlucky, J. Paier, M. Marsman, and G. Kresse Phys. Rev. B 75 2007 195128
18. Y. Paik, J.P. Osgovic, F. Wang, W. Bowden, and C.P. Grey J. Am. Chem. Soc. 123 2001 9367
19. A.I. Liechtenstein, V.I. Anisimov, and J. Zaane Phys. Rev. B 52 1995 R5467
20. A.K.M. Farid Ul Islam, R. Islam, and K.A. Khan J. Mater. Sci.: Mater. Electron. 16 2005 203
21. K.G. Ray, D. Olmsted, N. He, Y. Houndonougbo, B.B. Laird, and M. Asta Phys. Rev. B 85 2012 085410
22. J. Klimes, D.B. Bowler, and A. Michaelides Phys. Rev. B 84 2011 195131
23. J.B. Goodenough J. Appl. Phys. 81 1997 5330