First principles high precision study of point defect clusters in SiC
Title: First principles high precision study of point defect clusters in SiC
DNr: LiU-storage-2021-7
Project Type: LiU Storage
Principal Investigator: Son Nguyen <>
Affiliation: Linköpings universitet
Duration: 2021-12-01 – 2024-12-01
Classification: 10304


In this project, we carry out point defect supercell calculations using HSE, or other higher-order methods, for the most interesting point defect clusters found by ADAQ to identify different defect centers seen experimentally in SiC. Detailed studies of the cluster’s nanostructure and electrical and optical properties provide useful insight into the nature of the defects and help to guide experiments. The calculation requires large memory since the number of defects and clusters is large, even using moderate supercells. As the 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 forces us to remove necessary files. We would like to ask for the same storage capacity of the project directories of 7 000 GiB and 1 500 000 files.