Peter Mlkvik^1*, Claude Ederer¹, Nicola A. Spaldin¹

1 Materials Theory, Department of Materials, ETH Zürich

* Corresponding authors emails: peter.mlkvik@mat.ethz.ch

DOI10.24435/materialscloud:rp-k1 [version v1]

Publication date: Jan 06, 2023

How to cite this record

Peter Mlkvik, Claude Ederer, Nicola A. Spaldin, Influence of germanium substitution on the structural and electronic stability of the competing vanadium dioxide phases, Materials Cloud Archive 2023.2 (2023), doi: 10.24435/materialscloud:rp-k1.

Description

We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behavior in germanium (Ge)-doped vanadium dioxide (VO2). Our motivation is to explain the reported increase of the metal-insulator transition temperature under Ge doping and to understand how much of the fundamental physics and chemistry behind it can be captured at the conventional DFT level. We model doping using a supercell approach, with various concentrations and different spatial distributions of Ge atoms in VO2. Our results suggest that the addition of Ge atoms strongly perturbs the high-symmetry metallic rutile phase and induces structural distortions that partially resemble the dimerization of the experimental insulating structure. Our work, therefore, hints at a possible explanation of the observed increase in transition temperature under Ge doping, motivating further studies into understanding the interplay of structural and electronic transitions in VO2.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:3e3c426738b5a71b77b490340b5508e3	2.3 KiB	README
ge-doping-data.zip MD5md5:af98e6a616668e5f4d8dca5b772b22a3	73.7 KiB	compressed archive with all QE inputs

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

DFT VO2 doping