Abstract
Electronic structure, spontaneous polarization, piezoelectric, and nonlinear optical properties of the LiNbO 3(LN)-type ZnGeO 3 have been investigated based on the density functional theory. The electronic structure reveals that the LN and corundum-type ZnGeO 3 are both direct-band-gap semiconductors. The results reveal that the LN-type ZnGeO 3 is ferroelectric with a large spontaneous polarization of 63.59 μC/cm 2. Although the LN-type ZnGeO 3 and LiNbO 3 belong to the same point group 3m, their piezoelectric and nonlinear optical susceptibilities show the different tensor forms. According to the predictive results, the large piezoelectric constants and NLO susceptibilities reveal that the LN-type ZnGenO 3 would be a candidate for a high-performance lead-free piezoelectric and nonlinear optical crystal, which will avoid the environmental toxicity problem of the lead-based materials.
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.
