First principles high-throughput and high precision study of point defect clusters in SiC
Title: First principles high-throughput and high precision study of point defect clusters in SiC
SNIC Project: LiU-storage-2020-2
Project Type: LiU Storage
Principal Investigator: Son Nguyen <son.tien.nguyen@liu.se>
Affiliation: Linköpings universitet
Duration: 2020-02-01 – 2020-12-01
Classification: 10304
Homepage: http://www.ifm.liu.se/materialphysics/semicond/
Keywords:

Abstract

In this project, we carry out point defect supercell calculations using PBE and apply automatized construction, calculation, and prior survey of point defect clusters to find possible candidates for the identification of different defect centers seen experimentally in SiC. Once, a set of candidates is constructed, precious, highly convergent calculations are needed to assign the experimental observations to one of the point defect cluster configurations. After identification, additional detailed studies of the cluster’s nanostructure and electrical and optical properties provide useful insight to the nature of the defects. The calculation requires large memory since the number of defects and clusters is large even using moderate supercells. As calculation of some of the above mentioned quantities consists of several steps and post processing, wave functions, charge density and optical transition files have to be stored for a longer period, minimum until the results are published (~1 year). The increase in storage demand has resulted in a situation where we regularly and more and more frequently exceed the storage limits of the project directories that force us to remove necessary files. We would like to ask for an increase the storage capacity of the project directories to 5000 GiB.