Chief Investigator:

Prof. YEUNG Yau Yuen

Co-Investigator(s):

LI BANGXING 李邦興 #

Project Year:

9/1/2017 - 9/1/2018

Description:

By constructing local structures around selected lanthanide ions and simulating the variations of the conditions of sample preparation, first-principles calculations combined with hybrid density functional theory and multi-configuration interaction method are adopted to obtain thermodynamic, electronic and spectroscopic properties of solid materials with lanthanide ions and/or various point defects. Apart from direct comparison with some limited experimental data as available in the literature, the validity and reliability of our first principles calculations will be ensured by a cross-check with a well-established semi-empirical approach in which the underlying parameters will be fitted to the spectroscopic data as observed by other researchers to yield more accurate values of the calculated results. The current importance of this work is reflected by the United Nations’ declaration of 2015 as the International Year of Light and Light-based Technologies and the award of the Nobel Physics prize in 2014 for the blue LED invention.