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The Influence of the Hubbard U Term in the Titanium Dioxide Model on DFT+U calculation

24 March 2025, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This reference presents a GPAW computer model that measures the band gap of rutile titanium dioxide. While the U-TM method did not converge to the experimental value of 3.0 eV, the U-All method gave Ud=7.030 eV, Up= 8. 626 eV, comparable to the experimental value. The validity of this value is discussed by comparing it with literature values from previous studies.

Keywords

Titanium Dioxide
DFT
DFT+U

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Version History

Mar 24, 2025 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2025-t5nxt
D O I: 10.26434/chemrxiv-2025-t5nxt [opens in a new tab]

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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