A4 Conference proceedings

Electronic Structure Probed with Positronium: Theoretical Viewpoint


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Publication Details
Authors: Kuriplach Jan, Barbiellini Bernardo
Publisher: AIP Publishing
Publication year: 2018
Language: English
Related Journal or Series Information: AIP Conference Proceedings
Volume number: 1970
Start page: 1
End page: 8
Number of pages: 8
ISBN: 978-0-7354-1677-2
ISSN: 0094-243X
JUFO-Level of this publication: 1
Open Access: Open Access publication

Abstract







We inspect carefully how the positronium can be used to study the electronic structure of materials. Recent combined
experimental and computational study [A.C.L. Jones et al., Phys. Rev. Lett. 117, 216402 (2016)] has shown that the positronium
affinity can be used to benchmark the exchange-correlation approximations in copper. Here we investigate whether an improvement
can be achieved by increasing the numerical precision of calculations and by employing the strongly constrained and appropriately
normed (SCAN) scheme, and extend the study to other selected systems like aluminum and high entropy alloys. From the method-
ological viewpoint, the computations of the positronium affinity are further refined and an alternative way of determining the
electron chemical potential using charged supercells is examined.





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Last updated on 2019-13-03 at 12:00