Huge susceptibility increase within the (1-x) TeO sub(2) + x TeO sub(3) crystal system: Ab initio calculation study

The ab initio calculations performed for the TeO sub(2) [arrowright] Te sub(4)O sub(9) [arrowright] Te sub(2)O sub(5) [arrowright] TeO sub(3) series of crystal lattices have revealed that, in this series, the average X super(3) non-linear susceptibility increases for about 10 times. Such a huge effe...

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Bibliographic Details
Published in:Journal of alloys and compounds 2014-02, Vol.587, p.120-125
Main Authors: Plat, A, Cornette, J, Colas, M, Mirgorodsky, A P, Smirnov, M B, Noguera, O, Masson, O, Thomas, P
Format: Article
Language:English
Subjects:
Alloys
Augmentation
Crystals
Devices
Mathematical analysis
Molecular orbitals
Nonlinearity
Transformations
Online Access:Get full text
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Summary:The ab initio calculations performed for the TeO sub(2) [arrowright] Te sub(4)O sub(9) [arrowright] Te sub(2)O sub(5) [arrowright] TeO sub(3) series of crystal lattices have revealed that, in this series, the average X super(3) non-linear susceptibility increases for about 10 times. Such a huge effect is attributed to the strong augmentation of the Te atom d-function contributions in valence molecular orbitals, which accompanies the Te super(4+) [arrowright] Te super(6+) transformation. The results obtained allow concluding that the TeO sub(3)-related materials can be of interest in non-linear optic device engineering.
ISSN:0925-8388
DOI:10.1016/j.jallcom.2013.10.126