CoO under pressure from first principles

Journal of Physics and Chemistry of Solids

Volumn 69, Issue 7, 2008, Pages 1698-1703

  Wdowik, U D ^a   Legut, D ^b,c  

^a PEDAGOGICAL UNIVERSITY   (Poland)

^b INSTITUTE OF PHYSICS OF MATERIALS   (Czech Republic)

^c UPPSALA UNIVERSITY   (Sweden)

Author keywords

A. Oxides; C. Ab initio calculations; C. High pressure; D. Electronic structure; D. Magnetic structure

Indexed keywords

ANTIFERROMAGNETISM; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; MAGNETIC MOMENTS;

AB INITIO CALCULATIONS; HUBBARD ENERGY; MAGNETIC COLLAPSE;

COBALT COMPOUNDS;

EID: 44649107861     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2007.12.014     Document Type: Article

References (50)

1. Jin S., Tiefel T.H., McCormack M., Fastnacht R.A., Ramesh R., and Chen L.H. Science 264 (1994) 413
2. Mills A.J. Nature (London) 392 (1998) 147
3. Soh Y.A., and Aeppli G. Nature (London) 417 (2002) 392
4. Uchida N., and Saito S. J. Acoust. Soc. Am. 51 (1972) 1602
5. Jeanloz R., and Ahrens T.J. Geophys. J. R. Astron. Soc. 62 (1980) 505
6. Yagi T., Suzuki T., and Akimoto S. J. Geophys. Res. 90 (1985) 8784
7. Knittle E., and Jeanloz R. Geophys. Res. Lett. 13 (1986) 1541
8. Knittle E., Jeanloz R., Mitchell A.C., and Nellis W.J. Solid State Commun. 59 (1986) 513
9. Yagi T., Fukuoka K., Takei H., and Syono Y. Geophys. Res. Lett. 15 (1988) 816
10. Isaak D.G., Cohen R.E., Mehl M.J., and Singh D.J. Phys. Rev. B 47 (1993) 7720
11. Kusaba K., Fukuoka K., and Syono Y. Geophys. Res. Lett. 23 (1996) 1469
12. Cohen R.E., Mazin I.I., and Isaak D.G. Science 275 (1997) 654
13. Kondo T., Yagi T., Syono Y., Kikegawa T., and Shimomura O. Rev. High Pressure Sci. Technol. 7 (1998) 148
14. Noguchi Y., Uchino M., Hikosaka H., Atou T., Kusaba K., Fukuoka K., Mashimo T., and Syono Y. J. Phys. Chem. Solids 60 (1999) 509
15. Noguchi Y., Atou T., Kondo T., Yagi T., and Syono Y. Jpn. J. Appl. Phys. 39 (1999) L7
16. Fang Z., Solovyev I.V., Sawada H., and Terakura K. Phys. Rev. B 59 (1999) 762
17. Guo Q., Mao H.-K., Hu J., Shu J., and Hemley R.J. J. Phys. Condens. Matter 14 (2002) 11369
18. Gramsch S.A., Cohen R.E., and Savrasov S.Y. Am. Mineralog. 88 (2003) 257
19. Yoo C.S., Maddox B., Klepeis J.-H.P., Iota V., Evans W., and McMahan A. Phys. Rev. Lett. 94 (2005) 115502
20. Rueff J.P., Mattila A., Badro J., Vankó G., and Shukla A. J. Phys. Condens. Matter 17 (2005) S717
21. Kasinathan D., Kuneš J., Koepernik K., Diaconu C.V., Martin R.L., Prodan I.D., Scuseria G.E., Spaldin N., Petit L., Schulthess T.C., and Pickett W.E. Phys. Rev. B 74 (2006) 195110
22. Dieckman R. Z. Phys. Chem. Neue Folge Bd. 1075 (1977) 189
23. Jauch W., Reehuis M., Bleif H.J., and Kubanek F. Phys. Rev. B 64 (2001) 052102
24. Jauch W., and Reehuis M. Phys. Rev. B 65 (2002) 125111
25. Shull C.G., Strauser W.A., and Wollan O. Phys. Rev. 83 (1951) 333
26. Roth W.L. Phys. Rev. 110 (1958) 1333
27. van Laar B. Phys. Rev. 138 (1965) A 584
28. Morosin B. Phys. Rev. B 1 (1970) 236
29. Bartel L.C., and Morosin B. Phys. Rev. B 3 (1971) 1039
30. Willis B.T.M., and Rooksby H.P. Acta Crystallogr. 6 (1953) 827
31. Herrmann-Ronzaud D., Barlet P., and Rossat-Mignod J. J. Phys. C 11 (1978) 2123
32. Goodenough J.B. Les Oxides des Metaux de transition (1973), Gautiers-Villars, Paris
33. van Elp J., Wieland J.L., Eskes H., Kuiper P., Sawatzky G.A., de Grot F.M.F., and Turner T.S. Phys. Rev. B 44 (1991) 6090
34. Anisimov V.I., Zaanen J., and Andersen O.K. Phys. Rev. B 44 (1991) 943
35. Sawatzky G.A., and Allen J.W. Phys. Rev. Lett. 53 (1984) 2339
36. Zaanen J., Sawatzky G.A., and Allen J.W. Phys. Rev. Lett. 55 (1985) 418
37. G. Kresse, J. Furthmu{combining double acute accent}ller, Computer code VASP, Vienna, Austria, 1999
38. Kresse G., and Furthmu{combining double acute accent}ller J. Comput. Mater. Sci. 6 (1996) 15
39. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
40. Kresse G., and Furthmu{combining double acute accent}ller J. Phys. Rev. B 54 (1996) 11169
41. Blo{combining double acute accent}chl P.E. Phys. Rev. B 50 (1994) 17953
42. Perdrew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
43. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., and Sutton A.P. Phys. Rev. B 57 (1998) 1505
44. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
45. Blo{combining double acute accent}chl P.E., Jepsen O., and Andersen O.K. Phys. Rev. B 49 (1994) 16223
46. Solovyev I.V., Liechtenstein A.I., and Terakura T. Phys. Rev. Lett. 80 (1998) 5758
47. Shishidou T., and Jo T. J. Phys. Soc. Jpn. 67 (1998) 2637
48. Wdowik U.D., and Parlinski K. Phys. Rev. B 75 (2007) 104306
49. {ring operator}) the octahedral symmetry of the ligand field is assumed.
50. Feng X.-B., and Harrison N.M. Phys. Rev. B 69 (2004) 035114