Structural, electronic, and mechanical properties of anatase titanium dioxide

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.

Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT

“…Elastic constat of rutile TiO 2 are in excellent agreement with experimental data [65]. Obtained bulk modulus value for anatase, rutile and fluorite vary by 2%,4.7% and 33% from experimental data [2,44,74] and better than [27,29,31,35]. As experimental data of pyrite TiO 2 is not available, obtained properties are compared withother theoretical data and results are found to be consistent with previously reported data.…”

“…Anatase and rutile belogs to tetragonal crystal system whereas fluorite and pyrite belongs to cubic crystal system. Anatase [29], rutile [39] and fluorite [11] TiO 2 structures are created using experimental lattice parameters and wyckoff positions whereas for pyrite the lattice constants considered are a=b=c=4.844 Å [25]. Structure has been optimized using maximized force of 0.005eV/Å and maximum step length of 0.5 Å.…”

“…Shatendra Sharma et al [28], calculated the electronic and optical properties for Strontium Sulphide (SrS) using LDA, GGA, and MGGA and observed that MGGA gives the bandgap value more close to experimental value while LDA and GGA gives underestimated results. Dash et al [25,29], used OLCAO-LDA-Perdew and Zunger (PZ) (1981) method to investigate various properties of anatase and cubic TiO 2 and found an improvement in mechanical properties. Coronado et al [30], also used OLCAO-GGA method to verify the experimental data with theoretical data.…”

“…Researchers have calculated the structural, elastic, electronic, optical, thermal and acoustic properties of various phases of TiO 2 theoretically [6,23,25,26,29,[31][32][33][34][35][36][37][38] as well as experimentally [11,30,[39][40][41][42]. Zhang et al [43], analyzed the photocatalytic activity among natural phases of TiO 2 based on the comparison of effective masses for these polymorphs and found that anatase is having higher photocatalytic activity than other two polymorphs.…”

Hydrogen Titanate H2TiO3 Nanowires Derived from K2TiO3 as Potential Materials for Solar Cell Applications: A Theoretical Study

“…According to this analysis we report a Young's modulus of 2.11 GPa, which is quite low compared with the calculated for anatase of 177 GPa, [25] this suggest that the material has quite flexible behavior.…”