No Cover Image

Journal article 346 views 31 downloads

Density functional theory calculations of the bandstructure of cubic boron arsenide

Alex King, Roland Gillen Orcid Logo, Gregory Burwell Orcid Logo, B.A. Niyikiza, F.J. Pan, Z.F. Ren, Lijie Li Orcid Logo, Karol Kalna Orcid Logo

Materials Today Physics, Volume: 60, Start page: 101962

Swansea University Authors: Alex King, Roland Gillen Orcid Logo, Gregory Burwell Orcid Logo, Lijie Li Orcid Logo, Karol Kalna Orcid Logo

  • 71070.VOR.pdf

    PDF | Version of Record

    © 2025 The Authors. This is an open access article distributed under the terms of the Creative Commons CC-BY license.

    Download (3.01MB)

Check full text

DOI (Published version): 10.1016/j.mtphys.2025.101962

Abstract

A bandgap of cubic boron arsenide (cBAs) is systematically calculated using various approaches in density functional theory (DFT). We explore how basis set, atomic potential, exchange–correlation functional, and spin–orbit coupling influence the bandgap calculations when using Synopsis QuantumATK (Q...

Full description

Published in: Materials Today Physics
ISSN: 2542-5293
Published: Elsevier BV 2026
Online Access: Check full text

URI: https://cronfa.swan.ac.uk/Record/cronfa71070
first_indexed 2025-12-03T19:25:25Z
last_indexed 2025-12-20T05:28:54Z
id cronfa71070
recordtype SURis
fullrecord <?xml version="1.0"?><rfc1807><datestamp>2025-12-19T15:32:32.2960254</datestamp><bib-version>v2</bib-version><id>71070</id><entry>2025-12-03</entry><title>Density functional theory calculations of the bandstructure of cubic boron arsenide</title><swanseaauthors><author><sid>78c8c50b360da6db1adbbbb4a43946ab</sid><firstname>Alex</firstname><surname>King</surname><name>Alex King</name><active>true</active><ethesisStudent>false</ethesisStudent></author><author><sid>8fd99815709ad1e4ae52e27f63257604</sid><ORCID>0000-0002-7913-0953</ORCID><firstname>Roland</firstname><surname>Gillen</surname><name>Roland Gillen</name><active>true</active><ethesisStudent>false</ethesisStudent></author><author><sid>49890fbfbe127d4ae94bc10dc2b24199</sid><ORCID>0000-0002-2534-9626</ORCID><firstname>Gregory</firstname><surname>Burwell</surname><name>Gregory Burwell</name><active>true</active><ethesisStudent>false</ethesisStudent></author><author><sid>ed2c658b77679a28e4c1dcf95af06bd6</sid><ORCID>0000-0003-4630-7692</ORCID><firstname>Lijie</firstname><surname>Li</surname><name>Lijie Li</name><active>true</active><ethesisStudent>false</ethesisStudent></author><author><sid>1329a42020e44fdd13de2f20d5143253</sid><ORCID>0000-0002-6333-9189</ORCID><firstname>Karol</firstname><surname>Kalna</surname><name>Karol Kalna</name><active>true</active><ethesisStudent>false</ethesisStudent></author></swanseaauthors><date>2025-12-03</date><abstract>A bandgap of cubic boron arsenide (cBAs) is systematically calculated using various approaches in density functional theory (DFT). We explore how basis set, atomic potential, exchange&#x2013;correlation functional, and spin&#x2013;orbit coupling influence the bandgap calculations when using Synopsis QuantumATK (QATK), Quantum ESPRESSO, and VASP codes. Our measurements of indirect and direct bandgaps serve as reference values. We found that using a linear combination of atomic orbitals (LCAO) with an ultra basis set, Pseudo-Dojo norm-conserving pseudopotentials, the HSE06 hybrid exchange&#x2013;correlation functional, and non-collinear spin&#x2013;orbit coupling (NSOC) in QATK DFT calculations yields indirect and direct bandgaps of 2.03 eV and 3.99 eV, which are very close to our measurements of 2.01 eV and 4.24 eV, and recent experimental results of 2.02 eV and 4.12 eV, respectively. NSOC is critical for accurate bandstructure calculations in relatively wide bandgap materials, and the HSE06 functional and optimised PseudoDojo pseudopotentials play a similar role. Using the more common generalised gradient approximation (GGA) exchange&#x2013;correlation functional PBE underestimates the indirect and direct bandgaps, with values ranging from 1.13 eV to 1.36 eV and from 3.04 eV to 3.37 eV, respectively, depending on the type of basis set, potential, and spin&#x2013;orbit coupling used.</abstract><type>Journal Article</type><journal>Materials Today Physics</journal><volume>60</volume><journalNumber/><paginationStart>101962</paginationStart><paginationEnd/><publisher>Elsevier BV</publisher><placeOfPublication/><isbnPrint/><isbnElectronic/><issnPrint/><issnElectronic>2542-5293</issnElectronic><keywords>Cubic boron arsenide; Density functional theory; Exchange&#x2013;correlation functional; Spin&#x2013;orbit coupling; Energy bandgap</keywords><publishedDay>1</publishedDay><publishedMonth>1</publishedMonth><publishedYear>2026</publishedYear><publishedDate>2026-01-01</publishedDate><doi>10.1016/j.mtphys.2025.101962</doi><url/><notes/><college>COLLEGE NANME</college><CollegeCode>COLLEGE CODE</CollegeCode><institution>Swansea University</institution><apcterm>SU Library paid the OA fee (TA Institutional Deal)</apcterm><funders>This work was supported by the Engineering and Physical Sciences Research Council [Grant Reference EP/T517987/1].</funders><projectreference/><lastEdited>2025-12-19T15:32:32.2960254</lastEdited><Created>2025-12-03T19:23:58.3191661</Created><path><level id="1">Faculty of Science and Engineering</level><level id="2">School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering</level></path><authors><author><firstname>Alex</firstname><surname>King</surname><order>1</order></author><author><firstname>Roland</firstname><surname>Gillen</surname><orcid>0000-0002-7913-0953</orcid><order>2</order></author><author><firstname>Gregory</firstname><surname>Burwell</surname><orcid>0000-0002-2534-9626</orcid><order>3</order></author><author><firstname>B.A.</firstname><surname>Niyikiza</surname><order>4</order></author><author><firstname>F.J.</firstname><surname>Pan</surname><order>5</order></author><author><firstname>Z.F.</firstname><surname>Ren</surname><order>6</order></author><author><firstname>Lijie</firstname><surname>Li</surname><orcid>0000-0003-4630-7692</orcid><order>7</order></author><author><firstname>Karol</firstname><surname>Kalna</surname><orcid>0000-0002-6333-9189</orcid><order>8</order></author></authors><documents><document><filename>71070__35877__c0be83fd26c24c7eade37000d724b1f3.pdf</filename><originalFilename>71070.VOR.pdf</originalFilename><uploaded>2025-12-19T15:27:06.4081529</uploaded><type>Output</type><contentLength>3158973</contentLength><contentType>application/pdf</contentType><version>Version of Record</version><cronfaStatus>true</cronfaStatus><documentNotes>&#xA9; 2025 The Authors. This is an open access article distributed under the terms of the Creative Commons CC-BY license.</documentNotes><copyrightCorrect>true</copyrightCorrect><language>eng</language><licence>http://creativecommons.org/licenses/by/4.0/</licence></document></documents><OutputDurs/></rfc1807>
spelling 2025-12-19T15:32:32.2960254 v2 71070 2025-12-03 Density functional theory calculations of the bandstructure of cubic boron arsenide 78c8c50b360da6db1adbbbb4a43946ab Alex King Alex King true false 8fd99815709ad1e4ae52e27f63257604 0000-0002-7913-0953 Roland Gillen Roland Gillen true false 49890fbfbe127d4ae94bc10dc2b24199 0000-0002-2534-9626 Gregory Burwell Gregory Burwell true false ed2c658b77679a28e4c1dcf95af06bd6 0000-0003-4630-7692 Lijie Li Lijie Li true false 1329a42020e44fdd13de2f20d5143253 0000-0002-6333-9189 Karol Kalna Karol Kalna true false 2025-12-03 A bandgap of cubic boron arsenide (cBAs) is systematically calculated using various approaches in density functional theory (DFT). We explore how basis set, atomic potential, exchange–correlation functional, and spin–orbit coupling influence the bandgap calculations when using Synopsis QuantumATK (QATK), Quantum ESPRESSO, and VASP codes. Our measurements of indirect and direct bandgaps serve as reference values. We found that using a linear combination of atomic orbitals (LCAO) with an ultra basis set, Pseudo-Dojo norm-conserving pseudopotentials, the HSE06 hybrid exchange–correlation functional, and non-collinear spin–orbit coupling (NSOC) in QATK DFT calculations yields indirect and direct bandgaps of 2.03 eV and 3.99 eV, which are very close to our measurements of 2.01 eV and 4.24 eV, and recent experimental results of 2.02 eV and 4.12 eV, respectively. NSOC is critical for accurate bandstructure calculations in relatively wide bandgap materials, and the HSE06 functional and optimised PseudoDojo pseudopotentials play a similar role. Using the more common generalised gradient approximation (GGA) exchange–correlation functional PBE underestimates the indirect and direct bandgaps, with values ranging from 1.13 eV to 1.36 eV and from 3.04 eV to 3.37 eV, respectively, depending on the type of basis set, potential, and spin–orbit coupling used. Journal Article Materials Today Physics 60 101962 Elsevier BV 2542-5293 Cubic boron arsenide; Density functional theory; Exchange–correlation functional; Spin–orbit coupling; Energy bandgap 1 1 2026 2026-01-01 10.1016/j.mtphys.2025.101962 COLLEGE NANME COLLEGE CODE Swansea University SU Library paid the OA fee (TA Institutional Deal) This work was supported by the Engineering and Physical Sciences Research Council [Grant Reference EP/T517987/1]. 2025-12-19T15:32:32.2960254 2025-12-03T19:23:58.3191661 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Alex King 1 Roland Gillen 0000-0002-7913-0953 2 Gregory Burwell 0000-0002-2534-9626 3 B.A. Niyikiza 4 F.J. Pan 5 Z.F. Ren 6 Lijie Li 0000-0003-4630-7692 7 Karol Kalna 0000-0002-6333-9189 8 71070__35877__c0be83fd26c24c7eade37000d724b1f3.pdf 71070.VOR.pdf 2025-12-19T15:27:06.4081529 Output 3158973 application/pdf Version of Record true © 2025 The Authors. This is an open access article distributed under the terms of the Creative Commons CC-BY license. true eng http://creativecommons.org/licenses/by/4.0/
title Density functional theory calculations of the bandstructure of cubic boron arsenide
spellingShingle Density functional theory calculations of the bandstructure of cubic boron arsenide
Alex King
Roland Gillen
Gregory Burwell
Lijie Li
Karol Kalna
title_short Density functional theory calculations of the bandstructure of cubic boron arsenide
title_full Density functional theory calculations of the bandstructure of cubic boron arsenide
title_fullStr Density functional theory calculations of the bandstructure of cubic boron arsenide
title_full_unstemmed Density functional theory calculations of the bandstructure of cubic boron arsenide
title_sort Density functional theory calculations of the bandstructure of cubic boron arsenide
author_id_str_mv 78c8c50b360da6db1adbbbb4a43946ab
8fd99815709ad1e4ae52e27f63257604
49890fbfbe127d4ae94bc10dc2b24199
ed2c658b77679a28e4c1dcf95af06bd6
1329a42020e44fdd13de2f20d5143253
author_id_fullname_str_mv 78c8c50b360da6db1adbbbb4a43946ab_***_Alex King
8fd99815709ad1e4ae52e27f63257604_***_Roland Gillen
49890fbfbe127d4ae94bc10dc2b24199_***_Gregory Burwell
ed2c658b77679a28e4c1dcf95af06bd6_***_Lijie Li
1329a42020e44fdd13de2f20d5143253_***_Karol Kalna
author Alex King
Roland Gillen
Gregory Burwell
Lijie Li
Karol Kalna
author2 Alex King
Roland Gillen
Gregory Burwell
B.A. Niyikiza
F.J. Pan
Z.F. Ren
Lijie Li
Karol Kalna
format Journal article
container_title Materials Today Physics
container_volume 60
container_start_page 101962
publishDate 2026
institution Swansea University
issn 2542-5293
doi_str_mv 10.1016/j.mtphys.2025.101962
publisher Elsevier BV
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
document_store_str 1
active_str 0
description A bandgap of cubic boron arsenide (cBAs) is systematically calculated using various approaches in density functional theory (DFT). We explore how basis set, atomic potential, exchange–correlation functional, and spin–orbit coupling influence the bandgap calculations when using Synopsis QuantumATK (QATK), Quantum ESPRESSO, and VASP codes. Our measurements of indirect and direct bandgaps serve as reference values. We found that using a linear combination of atomic orbitals (LCAO) with an ultra basis set, Pseudo-Dojo norm-conserving pseudopotentials, the HSE06 hybrid exchange–correlation functional, and non-collinear spin–orbit coupling (NSOC) in QATK DFT calculations yields indirect and direct bandgaps of 2.03 eV and 3.99 eV, which are very close to our measurements of 2.01 eV and 4.24 eV, and recent experimental results of 2.02 eV and 4.12 eV, respectively. NSOC is critical for accurate bandstructure calculations in relatively wide bandgap materials, and the HSE06 functional and optimised PseudoDojo pseudopotentials play a similar role. Using the more common generalised gradient approximation (GGA) exchange–correlation functional PBE underestimates the indirect and direct bandgaps, with values ranging from 1.13 eV to 1.36 eV and from 3.04 eV to 3.37 eV, respectively, depending on the type of basis set, potential, and spin–orbit coupling used.
published_date 2026-01-01T05:38:48Z
_version_ 1857893305722863616
score 11.097017

Similar Items