If you are experiencing problems downloading PDF or HTML fulltext, our helpdesk recommend clearing your browser cache and trying again. If you need help in clearing your cache, please click here . Still need help? Email help@ingentaconnect.com

Atomic Structure, Electronic Structure, and Optical Properties of YAG (110) Twin Grain Boundary

$48.00 plus tax (Refund Policy)

Download / Buy Article:

Abstract:

The YAG (110) twin grain boundaries with different terminations (Al, YAl, and O) are constructed and optimized by empirical potential approach. The results show that the Aloct‐ and YAltet‐termination configurations namely G(Aloct) and G(YAltet) are the most energetically favorable grain‐boundary structures. The ab initio DFT calculations are further performed to investigate the atomic structure, electronic structure, and optical properties of the G(Aloct) and G(YAltet). The overall total density of states of the G(Aloct) and G(YAltet) have similar features with the bulk YAG except that some new defect states are introduced at the top of the valence band resulting in the reduction in the band gap. The calculated optical properties show that the refractive indices of the grain boundaries are slightly higher than the single crystal YAG, which is in agreement with the experimental result.

Document Type: Research Article

DOI: http://dx.doi.org/10.1111/j.1551-2916.2012.05391.x

Publication date: December 1, 2012

Related content

Tools

Favourites

Share Content

Access Key

Free Content
Free content
New Content
New content
Open Access Content
Open access content
Subscribed Content
Subscribed content
Free Trial Content
Free trial content
Cookie Policy
X
Cookie Policy
ingentaconnect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more