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Atomic Structure, Electronic Structure, and Optical Properties of YAG (110) Twin Grain Boundary
Author(s) -
Jiang Shengli,
Chen Jun,
Long Yao,
Lu Tiecheng
Publication year - 2012
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2012.05391.x
Subject(s) - grain boundary , materials science , electronic structure , band gap , ab initio , valence band , valence (chemistry) , electronic band structure , crystallography , condensed matter physics , molecular physics , chemistry , optoelectronics , microstructure , metallurgy , physics , organic chemistry
The YAG (110) twin grain boundaries with different terminations ( Al , Y – Al , and O ) are constructed and optimized by empirical potential approach. The results show that the Al oct ‐ and Y – Al tet ‐termination configurations namely G ( Al oct ) and G ( Y – Al tet ) 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 ( Al oct ) and G ( Y – Al tet ). The overall total density of states of the G ( Al oct ) and G ( Y – Al tet ) 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.