Abstract
The electronic structure and linear optical properties of YAl3(BO3)4 (YAB) crystal are calculated by density functional method with the local-density approximation. An indirect band gap of 6.54eV and a direct gap of 6.91eV at M are obtained for YAB. The calculated total and partial densities of states indicate that the top valence band is constructed from O 2p, B 2s, and B 2p states and the low conduction band mostly consists of Y 4d and B 2p states. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
