DIMS: A tool for setting up defects and impurities CASTEP calculations

Stavros Richard G. Christopoulos, Konstantina A. Papadopoulou, Alexandros Konios, David Parfitt

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

In the present study, we introduce a new tool for calculating the properties of different crystallographic structures, either pure or with defects. The proposed software's three different modes regarding the inputs it accepts, i.e., automatic, semi-automatic and manual, are explained. Vacancies, anti-sites, interstitials and dopants can be processed, in any number of combinations. In addition, research studies where the tool has been already applied are provided. Finally, we describe the advantages of the proposed tool regarding mass calculations, time management and human error, and we showcase, through the means of performance analysis, its weak and strong points using two case studies.

Original languageEnglish
Article number110976
Number of pages5
JournalComputational Materials Science
Volume202
Early online date5 Nov 2021
DOIs
Publication statusPublished - 1 Feb 2022
Externally publishedYes

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