Effects of Cr and Fe co-doping on structural, optical, electrical and magnetic properties of titanium dioxide (TiO<sub>2</sub>)

Waseem, Salma; Anjum, Safia; Mustafa, Lubna; Dar, Anum; Bashir, Furrukh; Zia, Rehana

doi:10.1515/msp-2015-0092

Cited by 16 publications

(1 citation statement)

References 10 publications

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“…However, due to difficulty in synthesizing better quality of single anatase crystal, it has drawn a little attention to the research community (Tang et al ., 1995; Bouachiba et al ., 2014). For long-term chemical stability, and high efficiency in solar cells and photo-electrochemical hydrogen production in fuel cells, anatase TiO 2 is preferred as compared to other crystal structures (Yin et al ., 2010; Waseem et al ., 2015). Single anatase TiO 2 crystal was first grown by Izumi and Fujiki (Ohsaka et al ., 1978) and its resistivity properties were characterized by Grunin et al (Davtyan et al ., 1977) by obtaining larger TiO 2 crystal.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, and mechanical properties of anatase titanium dioxide

Dash

Pandey

Chaudhary

et al. 2019

MMMS

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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.

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