Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy-Reference-Cited by-同舟云学术

Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy

Published:2022 Issue:48 Volume:12 Page:31156-31166
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Lee Byung Do¹,Lee Jin-Woong¹,Park Joonseo¹,Cho Min Young¹,Park Woon Bae²,Sohn Kee-Sun¹^ORCID

Affiliation:

1. Faculty of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul 05006, Republic of Korea

2. Department of Advanced Components and Materials Engineering, Sunchon National University, Chonnam 57922, Republic of Korea

Abstract

When constructing a partially occupied model structure for use in density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations, the selection of appropriate configurations has been a vexing issue. We suggest a reasonable strategy to sort out this issue.

Funder

National Research Foundation of Korea

Korea Evaluation Institute of Industrial Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D2RA05889H

Reference84 articles.

1. J. O.Besenhard , Handbook of Battery Materials , Wiley-VCH , New York , 1999

2. D.Linden and T. B.Reddy , Handbook of Batteries , McGraw-Hill , New York , 3rd edn, 2002