Ab initio study on structure and phase transition of A- and B-type rare-earth sesquioxides Ln2O3 (Ln=La-Lu, Y, and Sc) based on density function theory

Journal of Solid State Chemistry

Volumn 180, Issue 11, 2007, Pages 3280-3287

  Wu, Bo ^a,b   Zinkevich, Matvei ^b   Aldinger, Fritz ^b   Wen, Dingzhong ^a   Chen, Lu ^a  

^a FUZHOU UNIVERSITY   (China)

^b UNIVERSITY OF STUTTGART   (Germany)

Author keywords

Ab initio calculation; Crystal structure; Phase transition; Rare earth sesquioxides

Indexed keywords

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GROUND STATE; PHASE TRANSITIONS;

ATOMIC NUMBER; IONIC RADII; POLYMORPHIC STRUCTURES; RARE-EARTH SESQUIOXIDES;

RARE EARTH COMPOUNDS;

EID: 36148961214     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2007.09.022     Document Type: Article

References (70)

1. Qiu G.M., Zhang M., Zhou L.X., Chen X.S., Chen H.Y., Yan C.H., and Okamoto H. J. Rare Earths 21 1 (2003) 37-41
2. Ma Z.H., and Qiu J.F. J. Rare Earths 22 special issue (2004) 287-294
3. Cao X.Q. J. Mater. Sci. Technol. 23 1 (2007) 15-35
4. Nouneh K., Reshak A.H., Auluck S., Kityk I.V., Viennois R., Benet S., and Charar S. J. Alloys Compd. 437 (2007) 39-46
5. Un Sik Seo, USA Patent 6428598, 1991.
6. Mu K.G., Zhang W.J., Cui J.Y., Zhang F.S., and Hu L. J. Rare Earths 22 3 (2004) 315-318
7. Wang J.C., Yang J., and Liu X.S. J. Rare Earths 22 Special issue (2004) 313-316
8. Brauer G. In: Eyring L. (Ed). Progress in the Science and Technology of the Rare Earths Vol. 3 (1968), Pergamon Press, Oxford p. 434
9. Holley Jr. C.E., Huber Jr. E.J., and Baker F.B. In: Eyring L. (Ed). Progress in the Science and Technology of the Rare Earths vol. 3 (1968), Oxford, Pergamon Press 343
10. Shannon R.D. Acta Crystallogr. A 32 (1976) 751-767
11. Haire R.G., and Eyring L. In: Gschneidner Jr. K.A., Eyring L., Chopping G.R., and Lander G.R. (Eds). Handbook on the Physics and Chemistry of the Rare Earths, vol. 18. Lanthanides/Actinides: Chemistry (1994), Elsevier Science BV, Amsterdam 413
12. Kriklya A.I. Powder Metall. Met. Ceram. 38 (1999) 274-277
13. Cordfunke E.H.P., and Konings R.J.M. Thermochim. Acta 375 1-2 (2001) 65-79
14. Gruber J.B., Justice B.H., Westrum Jr. E.F., and Zandi B. J. Chem. Thermodyn. 34 (2002) 457-473
15. Sawyer J.Q., Hyde B.G., and Eyring L. Inorg. Chem. 4 (1965) 426-427
16. Atou T., Kusaba K., Tsuchida Y., Utsumi W., Yagi T., and Syono Y. Mater. Res. Bull. 24 (1989) 1171-1176
17. Atou T., Kusaba K., Fukuoka K., Kikuchi M., and Syono Y. J. Solid State Chem. 89 (1990) 378-384
18. Chen G., Stump N.A., Harie R.G., and Peterson J.R. J. Alloys Compd. 181 (1992) 503-509
19. Chen G., Stump N.A., Harie R.G., Burns J.B., and Peterson J.R. High Pressure Res. 12 (1994) 83-90
20. Chen G., Peterson J.R., and Brister K.E. J. Solid State Chem. 111 (1994) 437-439
21. Meyer C., Sanchez J.P., Thomasson J., and Itie J.P. Phys. Rev. B 51 (1995) 12187-12193
22. Husson E., Proust C., Gillet P., and Itie J.P. Mater. Res. Bull. 34 (1999) 2085-2092
23. Ma Y.M., Ma H.A., Pan Y.W., Cui Q.L., Liu B.B., Cui T., Zhou G.T., Liu J., and Wang L.J. He Jishu/Nucl. Tech. 25 (2002) 841-844 (in Chinese)
24. Zinkevich M. Prog. Mater. Sci. 52 (2007) 597-647
25. Hohenberg P., and Kohn W. Phys. Rev. 136 3B (1964) B864-B871
26. Colinet C. Intermetallics 11 (2003) 1095-1102
27. Jansen H.J.F., and Freeman A.J. Phys. Rev. B 30 (1984) 561-569
28. Blöchl P.E. Phys. Rev. B 50 (1994) 17953-17979
29. Kresse G., and Joubert J. Phys. Rev. B 59 (1999) 1758-1775
30. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133-A1138
31. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244-13249
32. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865-3868
33. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 78 (1997) 1396
34. Hirosaki N., Ogata S., and Kocer C. J. Alloys Compd. 351 (2003) 31-34
35. Kuwabara A., and Tanaka I. J. Phys. Chem. B 108 26 (2004) 9168-9172
36. Pruneda J.M., and Artacho E. Phys. Rev. B 72 (2005) 085107
37. Petit L., Svane A., Szotek Z., and Temmerman W.M. Phys. Rev. B 72 (2005) 205118
38. Wu B., Zinkevich M., Wang Ch., and Aldinger F. Rare Metals 25 5 (2006) 549-555
39. Wu B., Zinkevich M., Aldinger F., and Zhang W.Q. J. Phys. Chem. Solid 68 (2007) 570-575
40. Aldebert P., and Traverse J.P. Mater. Res. Bull. 14 (1979) 303-323
41. Cromer D.T. J. Phys. Chem. 61 (1957) 753
42. Kresse G., and Hafner J. J. Phys.: Condens. Matter 6 (1994) 8245-8257
43. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15-50
44. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169-11186
45. G. Kresse, VASP, Vienna Ab-initio Simulation Package, 〈cms.mpi.univie.ac.at/vasp/〉.
46. Holden N.E., and Coplen T. Chem. Int. 26 1 (2004) 8
47. Anisimov V.I., Zaanen J., and Andersen O.K. Phys. Rev. B 44 (1991) 943-954
48. Anisimov V.I., Aryasetiawan F., and Liechtenstein A.I. J. Phys.: Condens. Matter 9 (1997) 767-808
49. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., and Sutton A.P. Phys. Rev. B 57 (1998) 1505-1509
50. Rohrbach A., Hafner J., and Kresse G. J. Phys.: Condens. Matter 15 (2003) 979-996
51. Cococcioni M., and de Gironcoli S. Phys. Rev. B 71 (2005) 035105
52. Wang L., Maxisch T., and Ceder G. Phys. Rev. B 73 (2006) 195107
53. Georges A., Kotliar G., Krauth W., and Rozenberg M.J. Rev. Mod. Phys. 68 (1996) 13-125
54. Kotliar G., and Vollhardt D. Phys. Today 57 (2004) 53-59
55. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188-5192
56. Teter M.P., Payne M.C., and Allan D.C. Phys. Rev. B 40 (1989) 12255-12263
57. Murnaghan F.D. Proc. Natl. Acad. Sci. USA 30 (1944) 244-247
58. Birch F. Phys. Rev. 71 (1947) 809-824
59. G. Schiller, Dissertation, Universitaet Karlsruhe, Karlsruhe, Germany, 1985, p. 1.
60. Koehler W.C., and Wollan E.O. Acta Crystallogr. 6 (1953) 741-742
61. Pauling L. Z. Kristallogr. Kristallgeom. Kristallphys. Kristallchem. 69 (1928) 415-421
62. Baernighausen H., and Schiller G. J. Less Common Met. 110 (1985) 385-390
63. Greis O., Ziel R., Breidenstein B., Haase A., and Petzel T. J. Alloys Compd. 216 (1994) 255-258
64. Wolf R., and Hoppe R. Z. Anorg. Allg. Chem. 529 (1985) 61-64
65. Faucher M., Pannetier J., Charreire Y., and Caro P. Acta Crystallogr. B 38 (1982) 344-346
66. Boucherle J.X., and Schweizer J. Acta Crystallogr. B 31 (1975) 2745-2746
67. Schleid T., and Meyer G. J. Less Common Met. 149 (1989) 73-80
68. Boulesteix C., Pardo B., Caro P.E., Gasgnier M., and la Blanchetais C.H. Acta Crystallogr. B 27 (1971) 216-219
69. Yakel H.L. Acta Crystallogr. B 35 (1979) 564-569
70. Hubbert-Paletta E., and Mueller-Buschbaum H. Z. Anorg. Allg. Chem. 363 (1968) 145-150