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@article{Kim:2020:2515-7655/aba081,
author = {Kim, S and Hood, SN and Park, J-S and Whalley, LD and Walsh, A},
doi = {2515-7655/aba081},
journal = {The Journal of High Energy Physics},
pages = {1--8},
title = {Quick-start guide for first-principles modelling of point defects in crystalline materials},
url = {http://dx.doi.org/10.1088/2515-7655/aba081},
volume = {2},
year = {2020}
}

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TY  - JOUR
AB  - Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical to solar energy conversion. Solid-state diffusion, mediated by the transport of charged defects, is used for electrochemical energy storage. First-principles calculations of defects based on density functional theory have been widely used to complement, and even validate, experimental observations. In this 'quick-start guide', we discuss the best practice in how to calculate the formation energy of point defects in crystalline materials and analysis techniques appropriate to probe changes in structure and properties relevant across energy technologies.
AU  - Kim,S
AU  - Hood,SN
AU  - Park,J-S
AU  - Whalley,LD
AU  - Walsh,A
DO  - 2515-7655/aba081
EP  - 8
PY  - 2020///
SN  - 1029-8479
SP  - 1
TI  - Quick-start guide for first-principles modelling of point defects in crystalline materials
T2  - The Journal of High Energy Physics
UR  - http://dx.doi.org/10.1088/2515-7655/aba081
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000569876000001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://iopscience.iop.org/article/10.1088/2515-7655/aba081
UR  - http://hdl.handle.net/10044/1/83778
VL  - 2
ER  -

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