Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Rutile TiO2 Bulk Structural and Optical Properties: A DFT Study on the Importance of Exchange Correlations and Pseudopotentials

Published

Author(s)

Sugata Chowdhury, Nacole B. King, Winnie K. Wong-Ng

Abstract

Rutile TiO2 have been investigated using first-principle density functional theory (DFT). The equilibrium lattice parameters, electronic and optical properties of rutile TiO2 have been evaluated. Calculations were performed using the generalized gradient approximation (GGA), local density approximation (LDA) and hybrid functional (HSE), with normconserving, ultrasoft and projector augmented (PAW) plane wave pseudopotential. The choice of an appropriate exchange- correlation functional within DFT is critical to explain the different properties of rutile TiO2. Lattice parameters predicted by the norm-conserving GGA is in excellent agreement with experimental data and electronic structure calculations, using the same level of exchange correlations and pseudopotentials. Our studies reveal that norm-conserving pseudopotentials provide an improvement for the prediction of the electronic properties of TiO2. Furthermore, we observed that, LDA and PAW pseudopotential is a very good compromise to describe the optical properties of rutile TiO2, and the Eg modes are very sensitive to temperature.
Citation
Computational Materials Science

Keywords

Rutile TiO2, Exchange Correlations, Bandgap, Raman

Citation

Chowdhury, S. , King, N. and Wong-Ng, W. (2018), Rutile TiO2 Bulk Structural and Optical Properties: A DFT Study on the Importance of Exchange Correlations and Pseudopotentials, Computational Materials Science, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=925360 (Accessed May 26, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created November 9, 2018, Updated February 26, 2020