Title :
Ab initio simulations of optical materials
Author :
Quandt, Alexander ; Warmbier, Robert
Author_Institution :
NRF Centre of Excellence in Strong Mater., Univ. of the Witwatersrand, Johannesburg, South Africa
Abstract :
We will give a short survey of state-of-the-art ab initio methods to predict the structural, elastic, electronic and optical properties of optical materials, in particular density functional based linear response and time dependent density functional theory. As an example we will apply density functional based linear response to work out the ab initio optical properties for the main components of ZBLAN glasses.
Keywords :
ab initio calculations; aluminium compounds; barium compounds; density functional theory; elasticity; electronic structure; glass structure; lanthanum compounds; optical glass; sodium compounds; zirconium compounds; ZBLAN; ZBLAN glasses; ab initio methods; density functional based linear response; elastic properties; electronic properties; optical materials; structural properties; time dependent density functional theory; Dielectric constant; Glass; Integrated optics; Optical refraction; Optical variables control; Phonons; ZBLAN glasses; ab initio methods; density functional theory; dielectric function;
Conference_Titel :
Transparent Optical Networks (ICTON), 2014 16th International Conference on
Conference_Location :
Graz
DOI :
10.1109/ICTON.2014.6876588
