Journal article 903 views
Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys
Haichang Lu,
Yuzheng Guo 
,
John Robertson
,
John Robertson
Physical Review Materials, Volume: 3, Issue: 9
Swansea University Author:
Yuzheng Guo
Full text not available from this repository: check for access using links below.
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...
| Published in: | Physical Review Materials |
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| ISSN: | 2475-9953 |
| Published: |
2019
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| Online Access: |
Check full text
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| URI: | https://cronfa.swan.ac.uk/Record/cronfa52356 |
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| 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 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. |
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| College: |
Faculty of Science and Engineering |
| Issue: |
9 |