Title:	Ab initio simulation of photon interaction with hexagonal crystal surface
DNr:	SNIC 2019/3-190
Project Type:	SNIC Medium Compute
Principal Investigator:	Dmytro Orlov <dmytro.orlov@material.lth.se>
Affiliation:	Lunds universitet
Duration:	2019-04-01 – 2020-04-01
Classification:	10304 10403
Homepage:	http://www.material.lth.se/
Keywords:

Abstract

The normal modes of vibration of a crystal bounded by free surfaces differ from those that their atomic displacements obey cyclic boundary conditions; even if, they are the same substance with the same number of atoms. In this project we investigate the consequences of free surfaces for two functions, each of which plays an essential role in determining important physical properties of a crystal, its optical properties and thermal conductivity.