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Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys

Haichang Lu, Yuzheng Guo Orcid Logo, John Robertson

Physical Review Materials, Volume: 3, Issue: 9

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1103/PhysRevMaterials.3.094603

Abstract

VO2 attracts much attention due to its metal-insulator transition. Alloying VO2 with MgO and GeO2 allows the band gap and the transition temperature to be varied. We find that the spin order plays a key role in creating the band gap in the low-temperature M1 phase. For MgO alloying, the alloying fra...

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Published in: Physical Review Materials
ISSN: 2475-9953
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa52356
first_indexed 2019-10-07T14:22:55Z
last_indexed 2019-10-07T14:22:55Z
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spelling 2019-10-07T11:29:41.2966338 v2 52356 2019-10-07 Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2019-10-07 ACEM VO2 attracts much attention due to its metal-insulator transition. Alloying VO2 with MgO and GeO2 allows the band gap and the transition temperature to be varied. We find that the spin order plays a key role in creating the band gap in the low-temperature M1 phase. For MgO alloying, the alloying fraction n (MgnV1−nO2−n) is varied from 12.5 to 33.3%. The minimum band gap does not change without a structural rearrangement because both band edges of insulating VO2 consist of only V 3d states on sixfold-coordinated V sites. A crystal search finds that if the Mg fraction in the alloy is large enough (>20%), fivefold-coordinated V sites can have lower energy than the sixfold sites, and the band gaps are doubled. For GeO2 alloying, the insulating M1 structure reverts to rutile because GeO2 has a rutile phase. The result matches the experimental observation and is very important in guiding VO2's applications such as smart coating and nonlinear resistor. Journal Article Physical Review Materials 3 9 2475-9953 31 12 2019 2019-12-31 10.1103/PhysRevMaterials.3.094603 COLLEGE NANME Aerospace, Civil, Electrical, and Mechanical Engineering COLLEGE CODE ACEM Swansea University 2019-10-07T11:29:41.2966338 2019-10-07T11:23:11.6058173 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering Haichang Lu 1 Yuzheng Guo 0000-0003-2656-0340 2 John Robertson 3
title Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys
spellingShingle Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys
Yuzheng Guo
title_short Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys
title_full Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys
title_fullStr Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys
title_full_unstemmed Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys
title_sort Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Haichang Lu
Yuzheng Guo
John Robertson
format Journal article
container_title Physical Review Materials
container_volume 3
container_issue 9
publishDate 2019
institution Swansea University
issn 2475-9953
doi_str_mv 10.1103/PhysRevMaterials.3.094603
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 - General Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering
document_store_str 0
active_str 0
description VO2 attracts much attention due to its metal-insulator transition. Alloying VO2 with MgO and GeO2 allows the band gap and the transition temperature to be varied. We find that the spin order plays a key role in creating the band gap in the low-temperature M1 phase. For MgO alloying, the alloying fraction n (MgnV1−nO2−n) is varied from 12.5 to 33.3%. The minimum band gap does not change without a structural rearrangement because both band edges of insulating VO2 consist of only V 3d states on sixfold-coordinated V sites. A crystal search finds that if the Mg fraction in the alloy is large enough (>20%), fivefold-coordinated V sites can have lower energy than the sixfold sites, and the band gaps are doubled. For GeO2 alloying, the insulating M1 structure reverts to rutile because GeO2 has a rutile phase. The result matches the experimental observation and is very important in guiding VO2's applications such as smart coating and nonlinear resistor.
published_date 2019-12-31T04:42:23Z
_version_ 1851366775050993664
score 11.089572

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