ZrW2O8; Refractive indices; Optical dispersion; Electronic polarizability; Born effective charges
Abstract :
[en] The refractive indices of ZrW2O8, measured at wavelengths of 435.8-643.8 nm, were used to calculate n(D) at lambda = 589.3 nm and n(infinity) at lambda = infinity from a one-term Sellmeier equation. Refractive indices, n(D) and dispersion values, A, are, respectively, 1.8794 and 114 x 10(-16) m(2). The high dispersion, relative to other molybdates, tungstates and Zr-containing compounds, is attributed to the low value of E-o = 7.7 eV and mean cation coordination number. Total electronic polarizabilities, alpha(total), were calculated from n(infinity) and the Lorenz-Lorentz equation. The unusually large difference between the observed polarizability of 20.087 angstrom(3) and the calculated total polarizability alpha(T) of 17.59 angstrom(3) (Delta = +12.4%) is attributed to (1) a large M-O-W angle, (2) a high degree of W 5d-O(terminal) 2p and Zr nd-O 2p hybridization, and (3) unusually high oxygen displacement factors, B(O), normalized to B(W). (C) 2009 Elsevier Inc. All rights reserved.
Disciplines :
Chemistry
Author, co-author :
Shannon, Robert D
Fischer, Reinhard X
Medenbach, Olaf
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Correlation between optical constants and crystal chemical parameters of ZrW2O8
Publication date :
2009
Journal title :
Journal of Solid State Chemistry
ISSN :
0022-4596
eISSN :
1095-726X
Publisher :
Academic Press, San Diego, United States - California
Evans J.S.O., Mary T.A., Vogt T., Subramanian M.A., and Sleight A.W. Chem. Mater. 8 (1996) 2809-2823
Pochou J.L., and Pichoir F. Rech. Aerosp. 3 (1984) 13-38
Medenbach O., and Shannon R.D. J. Opt. Soc. Am. B14 (1997) 3299-3318
Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., and Allan D.C. Comput. Mater. Sci. 25 (2002) 478-492
Teter M. Phys. Rev. B 48 (1993) 5031-5041
Gonze X., and Lee C. Phys. Rev. B 55 (1997) 10355-10368
Sumithra S., Waghmare U.V., and Umarji A.M. Phys. Rev. B 76 (2007) 24307-24312
Ouyang L., Xu Y.-N., and Ching W.Y. Phys. Rev. B 65 (2002) 113110-113114
Levine Z.H., and Allan D.C. Phys. Rev. Lett. 63 (1989) 1719-1722
Wemple S.H., and DiDomenico M. Phys. Rev. B 3 (1971) 1338-1351
Shannon R.D., and Fischer R.X. Phys. Rev. B 73 (2006) 235111-235128
Jorgensen J.D., Hu Z., Teslic S., Argriou D.N., Short S., Evans J.S.O., and Sleight A.W. Phys. Rev. B 59 (1999) 215-225
Hazen R.M., Finger L.W., and Mariathasan J.W.E. J. Phys. Chem. Sol. 46 (1985) 253-263
Burbank R.D. Acta Cryst. 18 (1965) 88-97
Auray M., Quarton M., and Leblanc M. Acta Cryst. C51 (1995) 2210-2213
Mary A., Evans J.S.O., Vogt T., and Sleight A.W. Science 272 (1996) 90-92
Ghosez Ph., Michenaud J.P., and Gonze W. Phys. Rev. B 58 (1998) 6224-6239
Filippetti A., and Spaldin N.A. Phys. Rev. B 68 (2003) 45111-45120
Massidda S., Posternak M., Baldereschi A., and Resta R. Phys. Rev. Lett. 82 (1999) 430-433
Savrosav S.Y., and Kotliar G. Phys. Rev. Lett. 90 (2003) 56401-56405
Shannnon R.D. J. Appl. Phys. 73 (1993) 348-366
Cohen R.E., and Krakauer H. Phys. Rev. B 42 (1990) 6416-6422
Detraux F., Ghosez Ph., and Gonze X. Phys. Rev. B 56 (1997) 983-985
Zhao X., and Vanderbilt D. Phys. Rev. B 65 (2002) 75105-75110
Rignanese G.-M., Gonze X., Jun G., Cho K., and Pasquarello A. Phys. Rev. B 69 (2004) 184301-184310
Gonze X., Allan D.C., and Teter M.P. Phys. Rev. Lett. 68 (1992) 3603-3606
Lee C., and Gonze X. Phys. Rev. Lett. 72 (1994) 1686-1689
Shannon R.D., Shannon R.C., Medenbach O., and Fischer R.X. J. Phys. Chem. Ref. Data 31 (2002) 931-970
