Self-consistent hybrid functional calculations: implications for structural, electronic, and optical properties of oxide semiconductors
File(s)
Published version
Author(s)
Fritsch, D
Morgan, BJ
Walsh, A
Type
Journal Article
Abstract
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid functional has been proposed (Skone et al., Phys. Rev. B 89:195112, 2014), which allows for a reliable and accurate calculation of material properties using a fully ab initio procedure. Here, we apply this new functional to wurtzite ZnO, rutile SnO2, and rocksalt MgO. We present calculated structural, electronic, and optical properties, which we compare to results obtained with the PBE and PBE0 functionals. For all semiconductors considered here, the self-consistent hybrid approach gives improved agreement with experimental structural data relative to the PBE0 hybrid functional for a moderate increase in computational cost, while avoiding the empiricism common to conventional hybrid functionals. The electronic properties are improved for ZnO and MgO, whereas for SnO2 the PBE0 hybrid functional gives the best agreement with experimental data.
Date Issued
2017-01-06
Date Acceptance
2016-12-09
Citation
Nanoscale Research Letters, 2017, 12
ISSN
1931-7573
Publisher
SpringerOpen
Journal / Book Title
Nanoscale Research Letters
Volume
12
Copyright Statement
© 2017 The Authors. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
License URL
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000392173000003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Technology
Physical Sciences
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Science & Technology - Other Topics
Materials Science
Physics
Density functional theory
Hybrid functionals
Semiconducting oxides
Dielectric functions
INITIO MOLECULAR-DYNAMICS
MGO
TEMPERATURE
PARAMETERS
METALS
ZNO
0204 Condensed Matter Physics
0912 Materials Engineering
1007 Nanotechnology
Publication Status
Published
Article Number
ARTN 19