Structural, electronic, and mechanical properties of anatase titanium dioxide: An ab-initio approach

Abstract

Purpose

The purpose of this paper is to analyze various properties of anatase titanium dioxide (TiO₂) nanoparticles. Further, it proposes to implement Linear Combinations of Atomic Orbitals (LCAO) basis set under the framework of density functional theory and outline how LCAO is able to provide improved results in terms of various mechanical properties rather than plane wave and other theoretical results.

Design/methodology/approach

This paper provides an exploratory study on anatase TiO₂ by implementing OLCAO–DFT–LDA–LBFGS–EOS–PZ algorithms to find out various ground-level properties. The data so obtained are complemented by various analysis using mathematical expressions, description of internal processes occurred and comparison to others’ analytical results.

Findings

The paper provides some empirical insights on how mechanical properties of anatase TiO₂ improved by implementing LCAO methodology. From the analysis of electronic properties, it is seen that the anatase TiO₂ supports the inter band indirect transition from O-2p in valence region to Ti-3d in the conduction region.

Research limitations/implications

Most of the electronic properties are underestimated because a single exchange-correlation potential is not continuous across the gap. This gap can be enhanced by implementing Green’s function in place of DFT and the other way is to implement self-interaction correction.

Practical implications

The use of anatase TiO₂ is primarily used for catalytic applications. This is also used to enhance the quality of paper in the paper industry. Additionally, this is used as a prime ingredient in cosmetic industry.

Originality/value

This paper fulfills an identified need to study how LCAO, another basis set, plays an important role in improving material properties.

Citation

Dash, D., Pandey, C.K., Chaudhary, S. and Tripathy, S.K. (2019), "Structural, electronic, and mechanical properties of anatase titanium dioxide: An ab-initio approach", Multidiscipline Modeling in Materials and Structures, Vol. 15 No. 2, pp. 306-316. https://doi.org/10.1108/MMMS-03-2018-0043