Effects of strain on the stability of the metallic rutile and insulating M1 phases of vanadium dioxide

DOI

<p>We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide (VO<sub>2</sub>), with particular emphasis on its effect on the relative stability of the metallic rutile and the insulating monoclinic M1 phases. We consider various strain conditions that can be related to epitaxial strain present in VO<sub>2</sub> films grown on different lattice planes. Our calculations confirm the dominant role of c axis strain, i.e., along the direction of the V--V dimerization in the M1 phase. Our analysis suggests that this effect stems primarily from the weakening of the lattice stiffness, with the hopping amplitude along the c axis playing a minor role. We also confirm that, in strain scenarios that deform the basal plane, the c axis strain still has a dominant effect on the phase stability.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:bt-ah
Related Identifier https://doi.org/10.48550/arXiv.2510.11480
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:js-ff
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:rsq0x-jv722
Provenance
Creator Mlkvik, Peter; Geistlich, Lena; Spaldin, Nicola A.; Ederer, Claude
Publisher Materials Cloud
Contributor Mlkvik, Peter
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain
Discipline Materials Science and Engineering