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Phys Chem Chem Phys. 2013 Sep 14;15(34):14347-56. doi: 10.1039/c3cp51994e. Epub 2013 Jul 23.

A computer study and photoelectric property analysis of potassium-doped lithium niobate single crystals.

Author information

  • 1Department of Chemistry, Harbin Institute of Technology, P.O. Box 211 No.92 of West Da-Zhi Street, Harbin, 150001, China.

Abstract

First-principles theory was used to design a potassium-doped lithium niobate single crystal. The structural, electronic, optical and ferroelectric properties of the potassium-doped LiNbO3 single crystal model have been investigated using a generalized gradient approximation within density functional theory. It was found that substitution with potassium drastically changed the optical and electronic nature of the crystal and that the band gap slightly decreases. A series of LiNbO3 single crystals doped with x mol% K (x = 0, 3, 6, 9, 12 mol%) were successfully grown using the Czochralski method. The crystals were characterized using powder X-ray diffraction, UV-vis-infrared absorption spectroscopy and a ferroelectric property test. The experimental test results were consistent with the calculated predictions.

PMID:
23877369
[PubMed]
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