Structure and optical properties of α- and γ-cerium sesquisulfide

Journal of Alloys and Compounds

Volumn 459, Issue 1-2, 2008, Pages 438-446

  Windiks, René ^a   Wimmer, Erich ^a   Pourovskii, Leonid ^a,b   Biermann, Silke ^b   Georges, Antoine ^b  

^a Materials Design Sarl   (France)

^b CENTRE DE PHYSIQUE THÉORIQUE   (France)

Author keywords

Computer simulations; Crystal structure; Electronic band structure; Rare earth alloys and compounds

Indexed keywords

BAND STRUCTURE; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; RARE EARTH ALLOYS; THERMODYNAMIC STABILITY;

CERIUM SESQUISULFIDE; COULOMB REPULSION PARAMETER;

CERIUM COMPOUNDS;

EID: 43749089727     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2007.04.306     Document Type: Article

References (53)

1. G.B. Haxel, J.B. Hedrick, G.J. Orris, Rare Earth Elements-Critical Resources for High Technology, Fact-Sheet 087-02, US Geology Survey, 2002.
2. In: Smith H.M. (Ed). High Performance Pigments (2002), Wiley-VCH, Weinheim 27
3. Perrin M.-A., and Wimmer E. Phys. Rev. B 54 4 (1996) 2428
4. Zhukov V., Mauricot R., Gressier P., and Evain M. J. Solid State Chem. 128 2 (1997) 197
5. Fabris S., de Gironcoli S., Baroni S., Vicario G., and Balducci G. Phys. Rev. B 71 (2005) 041102
6. Kresse G., Blaha P., Da Silva J.L.F., and Ganduglia-Pirovano M.V. Phys. Rev. B 72 (2005) 237101
7. Fabris S., de Gironcoli S., Baroni S., Vicario G., and Balducci G. Phys. Rev. B 72 (2005) 237102
8. Marrot F., Macaudière A.M.J.-C.T.P., and Maestro P. J. Alloys Compd. 259 (1997) 145
9. Roméro S., Mosset A., Trombe J.-C., and Macaudière P. J. Mater. Chem. 7 8 (1997) 1541
10. Picon M., Domange L., Flahaut J., Guittard M., and Patrie M. Bull. Soc. Chim. Fr. 2 (1960) 221
11. Schleid T., and Lauxmann P. Z. Anorg. Allg. Chem. 625 (1999) 1053
12. Trombe J.C., and Verelst M. J. Alloys Compd. 323-324 (2001) 66
13. Henderson J.R., Muramoto M., Loh E., and Gruber J.B. J. Chem. Phys. 47 9 (1967) 3347
14. Dagys R., Babonas G.-J., and Pukinskas G. Phys. Rev. B 51 11 (1995) 6995
15. Witz C., Huguenin D., Lafait J., Dupont S., and Theye M.L. J. Appl. Phys. 79 4 (1996) 2038
16. Becker G., Feldhaus J., Westerholt K., and Methfessel S. J. Magn. Magn. Mater. 6 (1977) 14
17. J.C. Ho, S.M.A. Taher, J.B. Gruber, K.A.G. Jr., Phys. Rev. Lett. 26 (3) (1982) 1369.
18. Mörke I., Kaldis E., and Wachter P. Phys. Rev. B 33 5 (1986) 3392
19. Greenwood N.N., and Earnshaw A. Chemistry of the Elements (1984), Pergamon Press, Oxford
20. Ebisu S., Iijima Y., Iwasa T., and Nagata S. J. Phys. Chem. Solids 65 (2004) 1113
21. Babonas G., Dagys R., and Pukinskas G. Phys. Status Solidi B 153 (1989) 741
22. Golubkov A.V., Prokofiev A.V., and Shelykh A.I. Phys. Solid State 37 6 (1995) 1028
23. Prokofiev A.V., Shelykh A.I., and Melekh B.T. J. Alloys Compd. 242 1-2 (1996) 41
24. Zhuze V.P., Kamarzin A.A., Karin M.G., Sidorin K.K., and Shelykh A.I. Sov. Phys. Solid State 21 11 (1979) 1968
25. Mauricot R., Bullot J., Wery J., and Evian M. Mater. Res. Bull. 31 3 (1996) 263
26. Mauricot R., Dexpert-Ghys J., and Evian M. J. Lumin. 69 (1996) 41
27. Kaciulis S., Latisenka A., and Plesanovas A. Surf. Sci. 251-252 (1991) 330
28. Savrasov S., and Kotliar G. Phys. Rev. Lett. 84 16 (2000) 3670
29. Skorodumova N.V., Ahuja R., Simak S.I., Abrikosov I.A., Johansson B., and Lundqvist B.I. Phys. Rev. B 64 (2001) 115108
30. R. Windiks, L. Pourovskiy, A. Georges, E. Wimmer, in preparation.
31. Anisimov V., Aryasetiawan F., and Lichtenstein A. J. Phys. Condens. Matter 9 (1997) 767
32. Zachariasen W.H. Acta Cryst. 2 (1949) 291
33. Carter F.L. J. Solid State Chem. 5 (1972) 300
34. Mauricot R., Geissler P., Evian M., and Bree R. J. Alloys Compd. 223 1 (1995) 130
35. Knight D.S., and White W.B. Spectrochim. Acta A Mol. Spectrosc. 46 3 (1990) 381
36. Kolesov B.A., Kamarzin A.A., and Sokolov V.V. J. Struct. Chem. 38 4 (1997) 544
37. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
38. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
39. Kresse G., and Joubert D. Phys. Rev. B 59 3 (1999) 1758
40. Rohrbach A., Hafner J., and Kresse G. Phys. Rev. B 69 (2004) 0754134
41. Paier J., Hirschl R., Marsman M., and Kresse G. J. Chem. Phys. 122 (2005) 234102
42. Materials Design, MedeA 2.0, http://www.materialsdesign.com, 2005.
43. Blöchl P.E. Phys. Rev. B 50 24 (1994) 17953
44. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 18 (1996) 3865
45. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., and Sutton A.P. Phys. Rev. B 57 3 (1998) 1505
46. Cococcioni M., and de Gironcoli S. Phys. Rev. B 71 (2005) 035105
47. Herbst J.F., Watson R.E., and Wilkens J.W. Phys. Rev. B 17 8 (1978) 3098
48. Fabris S., Vicario G., Balducci G., de Gironcoli S., and Baroni S. J. Phys. Chem. B 109 (2005) 22860
49. Vosko S., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
50. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 12 (1976) 5188
51. Prokofiev A.V., Shelykh A.I., Golubkov A.V., and Smirnov I.A. J. Alloys Compd. 219 (1995) 172
52. Dagys R., and Babonas G.-J. J. Solid State Chem. 109 (1994) 30
53. Shishkin M., and Kresse G. Phys. Rev. B 74 (2006) 035101