Suppression of Jahn-Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Journal of Physics and Chemistry of Solids

Volumn 70, Issue 8, 2009, Pages 1200-1206

  Singh, Gurpreet ^a   Gupta, S L ^b   Prasad, R ^b   Auluck, S ^b   Gupta, Rajeev ^b   Sil, Anjan ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY ROORKEE   (India)

^b INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

A. Oxides; C. Ab initio calculations; D. Electronic structure

Indexed keywords

A. OXIDES; ACTIVE MODE; C. AB-INITIO CALCULATIONS; D. ELECTRONIC STRUCTURE; DENSITY OF STATE; DOPED SPINEL; DOPED SYSTEMS; DOPING CONCENTRATION; DOUBLE BONDS; EFFECT OF DOPING; EXPERIMENTAL OBSERVATION; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; GROUND-STATE STRUCTURES; HALF-METALLIC; JAHN TELLER DISTORTIONS; JAHN-TELLER; MAGNESIUM DOPING; OXIDATION STATE; OXYGEN ATOM; SPIN DENSITY FUNCTIONAL THEORY; TETRAGONAL PHASE;

ATOMS; BOND LENGTH; CHARGE TRANSFER; CHROMIUM; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GROUND STATE; INSULATION; ION EXCHANGE; LITHIUM ALLOYS; MAGNESIUM; MANGANESE; MANGANESE COMPOUNDS; METAL INSULATOR BOUNDARIES; METAL INSULATOR TRANSITION; OXYGEN; SEMICONDUCTOR INSULATOR BOUNDARIES; SOLID STATE PHYSICS;

DOPING (ADDITIVES);

EID: 68049148330     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2009.07.001     Document Type: Article

References (47)

1. Armand M., and Tarascon J.M. Nature 451 (2008) 652
2. Tarascon J.M., and Armand M. Nature 414 (2001) 359
3. Basu S., Zeller C., Flanders P.J., Fuerst C.D., Johnson W.D., and Fischer J.E. Mat. Sc. Eng. 38 (1979) 275
4. Mizushima K., Jones P.C., Wiseman P.J., and Goodenough J.B. Mat. Res. Bull. 15 (1980) 783
5. Thackeray M.M., David W.I.F., Bruce P.G., and Goodenough J.B. Mat. Res. Bull. 18 (1983) 461
6. Armstrong A.R., and Bruce P.G. Nature 381 (1996) 499
7. Wills A.S., Raju N.P., and Greedan J.E. Chem. Mater. 11 (1999) 1510
8. Bellitto C., Bauer E.M., Righini G., Green M.A., Branford W.R., Antonini A., and Pasquali M. J. Phys. Chem. Solids 65 (2004) 29
9. Sigala C., Le Gal La Salle A., Piffard Y., and Guyomard D. J. Electrochem. Soc. 148 (2001) A812
10. Hayashi N., Ikuta H., and Wakihara M. J. Electrochem. Soc. 146 (1999) 1351
11. Yang X.Q., Sun X., Balasubramanian M., McBreen J., Xia Y., Sakai T., and Yoshio M. Electrochem. Solid. State. Lett. 4 (2001) A117
12. Prasad R., Benedek R., Thackeray M.M., Wills J.M., and Yang L.H. Mat. Res Soc. Symp. Proc. 548 (1999) 137
13. Prasad R., Benedek R., and Thackeray M.M. Phys. Rev. B 71 (2005) 134111
14. Shukla N.N., Shukla S., Prasad R., and Benedek R. Modelling Simulation Mater. Sci. Eng. 16 (2008) 055008
15. Prasad R., Benedek R., Kropf A.J., Johnson C.S., Robertson A.D., Bruce P.G., and Thackeray M.M. Phys. Rev. B 68 (2003) 012101
16. Shukla N.N., and Prasad R. J. Phys. Chem. Solids 67 (2006) 1731
17. Mishra S.K., and Ceder G. Phys. Rev. B 59 (1999) 6120
18. Shi S., Wang D.-S., Meng S., Chen L., and Huang X. Phys. Rev. B 67 (2003) 115130
19. Basu R., and Sheshadri R. J. Mater. Chem. 10 (2000) 507
20. G. Singh, A. Sil, S. Ghosh, submitted for publication (Ceramics Silikaty).
21. G. Singh, A. Sil, S. Ghosh, Physica B: Cond. Mat., doi:10.1016/j.physb.2009.06.148.
22. Dreizler R., and Gross E. Density Functional Theory (1990), Plenum Press, New York
23. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
24. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) RC558
25. Kresse G., and Hafner J. Phys. Rev. B 48 (1993) 13115
26. Kresse G., and Furthmuller J. Comput. Mat. Sci. 6 (1996) 15
27. Kresse G., and Furthmuller J. Phys. Rev. B 54 (1996) 11169
28. Kresse G., and Joubert J. Phys. Rev. B 59 (1999) 1758
29. Hohenberg P.C., and Kohn W. Phys. Rev. 136 (1964) B864
30. Kohn W., and Sham L. Phys. Rev. 140 (1965) A1133
31. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
32. Wang L., Maxisch T., and Ceder G. Phys. Rev. B 73 (2006) 195107
33. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
34. Press W.H., Flannery B.P., Teukolsky S.A., and Vetterling W.T. Numerical Recipes (1986), Cambridge University Press, New York
35. Blochl P.E. Phys. Rev. B 50 (1994) 17953
36. Akimoto J., Takahashi Y., Gotoh Y., and Mizuta S. J. Cryst. Growth 229 (2001) 405
37. Goodenough J.B. Magnetism and the Chemical Bond (1963), Wiley, New York
38. Ouyang C.Y., Shi S.Q., and Lei M.S. J. Alloys Compd. (2008) 10.1016/j.jallcom.2008.06.123
39. Lauer M., Valenti R., Kandpal H.C., and Sheshadri R. Phys. Rev. B 69 (2004) 075117
40. Hayakawa H., Takada T., Enoki H., and Akiba E. J. Mat. Sci. Lett. 17 (1998) 811
41. Wills A.S., Raju N.P., and Greedan J.E. Chem. Mater. 11 (1999) 1510
42. Rodriguez-Carvajal J., Rousse G., Masquelier C., and Hervieu M. Phys. Rev. Lett. 81 (1998) 4660
43. Grechnev G.E., Ahuja R., Johansson B., and Eriksson O. Phys. Rev. B 65 (2002) 174408
44. Dunitz J.D., and Orgel L.E. J. Phys. Chem. Solids 3 (1957) 20
45. Van Vleck J.H. J. Chem. Phys. 7 (1939) 72
46. Paolone A., Castellano C., Cantellli R., Rousse G., and Masquelier C. Phys. Rev. B 68 (2003) 014108
47. Shannon R.D. Acta Cryst. A 32 (1976) 751