Unusual structural relaxation for rare-earth impurities in sapphire

Ab initio study of lanthanum

C. Verdozzi, D. R. Jennison, P. A. Schultz, M. P. Sears, J. C. Barbour, Barrett G Potter

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

A first-principles density-functional local density approximation study of substitutional La, using 120-atom supercells of α-Al2O3, shows that La assumes a highly displaced position, moving over 0.5 Å from the original Al site. The La-O nearest neighbor distance is much smaller than the sum of standard La+3 and O-2 ionic radii. This is due to La being more ionic than in its own oxide, and to the role of the 5d shell, as the electron density within the displaced La is quite anisotropic. We discuss the implica-tions for a systematic description of rare-earth ions implanted in sapphire.

Original languageEnglish (US)
Pages (from-to)5615-5618
Number of pages4
JournalPhysical Review Letters
Volume80
Issue number25
StatePublished - 1998
Externally publishedYes

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lanthanum
sapphire
rare earth elements
impurities
radii
oxides
approximation
atoms
ions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Verdozzi, C., Jennison, D. R., Schultz, P. A., Sears, M. P., Barbour, J. C., & Potter, B. G. (1998). Unusual structural relaxation for rare-earth impurities in sapphire: Ab initio study of lanthanum. Physical Review Letters, 80(25), 5615-5618.

Unusual structural relaxation for rare-earth impurities in sapphire : Ab initio study of lanthanum. / Verdozzi, C.; Jennison, D. R.; Schultz, P. A.; Sears, M. P.; Barbour, J. C.; Potter, Barrett G.

In: Physical Review Letters, Vol. 80, No. 25, 1998, p. 5615-5618.

Research output: Contribution to journalArticle

Verdozzi, C, Jennison, DR, Schultz, PA, Sears, MP, Barbour, JC & Potter, BG 1998, 'Unusual structural relaxation for rare-earth impurities in sapphire: Ab initio study of lanthanum', Physical Review Letters, vol. 80, no. 25, pp. 5615-5618.
Verdozzi, C. ; Jennison, D. R. ; Schultz, P. A. ; Sears, M. P. ; Barbour, J. C. ; Potter, Barrett G. / Unusual structural relaxation for rare-earth impurities in sapphire : Ab initio study of lanthanum. In: Physical Review Letters. 1998 ; Vol. 80, No. 25. pp. 5615-5618.
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