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Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2

In this study, we present the structural and electronic bandgap properties of anatase and rutile titanium dioxide by applying ultrasoft pseudo-potential plane wave approach developed within the frame of density functional theory (DFT). We used generalized gradient approximation (GGA) proposed by Per...

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Main Authors: Tariq Mahmood,, Chuanbao Cao,, Rashid Ahmed,, Maqsood Ahmed,, Saeed, M.A, Abrar Ahmed Zafar,, Talab Husain,, Kamran, M.A
Format: Article
Language:English
Published: Universiti Kebangsaan Malaysia 2013
Online Access:http://journalarticle.ukm.my/5909/1/17%2520Tariq.pdf
http://journalarticle.ukm.my/5909/
http://www.ukm.my/jsm/
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spelling my-ukm.journal.59092016-12-14T06:39:50Z http://journalarticle.ukm.my/5909/ Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2 Tariq Mahmood, Chuanbao Cao, Rashid Ahmed, Maqsood Ahmed, Saeed, M.A Abrar Ahmed Zafar, Talab Husain, Kamran, M.A In this study, we present the structural and electronic bandgap properties of anatase and rutile titanium dioxide by applying ultrasoft pseudo-potential plane wave approach developed within the frame of density functional theory (DFT). We used generalized gradient approximation (GGA) proposed by Perdew-Burke-Ernzerhof (PBE) for exchange correlation potential. In our pressure driven investigations, geometry optimization is carried out for different values of pressure over a range of 0-100 GPa and subsequently related structural parameters and bandgap values of anatase and rutile titanium dioxide (TiO2) have been calculated. In both cases, the lattice constants (a, c) and volume decreased as the pressure was increased. Similarly, internal parameter for anatase increased and for rutile TiO2 it decreased under high pressure. The value of c/a decreased for anatase and increased for rutile TiO2 as a function of pressure. Our band structure analysis showed different behavior of bandgap between anatase and rutile TiO2. The conduction band of anatase TiO2 moved opposite to the conduction band of rutile TiO2 as we increased the pressure. Additionally we used the Birch-Murnaghan equation of state to obtain the equilibrium volume (V0), bulk modulus (B0) and pressure derivative of bulk modulus (B0’) at zero pressure. The calculated results are in good agreement with previous experimental as well as theoretical results. Universiti Kebangsaan Malaysia 2013-02 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/5909/1/17%2520Tariq.pdf Tariq Mahmood, and Chuanbao Cao, and Rashid Ahmed, and Maqsood Ahmed, and Saeed, M.A and Abrar Ahmed Zafar, and Talab Husain, and Kamran, M.A (2013) Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2. Sains Malaysiana, 42 (2). pp. 231-237. ISSN 0126-6039 http://www.ukm.my/jsm/
institution Universiti Kebangsaan Malaysia
building Perpustakaan Tun Sri Lanang Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Kebangsaan Malaysia
content_source UKM Journal Article Repository
url_provider http://journalarticle.ukm.my/
language English
description In this study, we present the structural and electronic bandgap properties of anatase and rutile titanium dioxide by applying ultrasoft pseudo-potential plane wave approach developed within the frame of density functional theory (DFT). We used generalized gradient approximation (GGA) proposed by Perdew-Burke-Ernzerhof (PBE) for exchange correlation potential. In our pressure driven investigations, geometry optimization is carried out for different values of pressure over a range of 0-100 GPa and subsequently related structural parameters and bandgap values of anatase and rutile titanium dioxide (TiO2) have been calculated. In both cases, the lattice constants (a, c) and volume decreased as the pressure was increased. Similarly, internal parameter for anatase increased and for rutile TiO2 it decreased under high pressure. The value of c/a decreased for anatase and increased for rutile TiO2 as a function of pressure. Our band structure analysis showed different behavior of bandgap between anatase and rutile TiO2. The conduction band of anatase TiO2 moved opposite to the conduction band of rutile TiO2 as we increased the pressure. Additionally we used the Birch-Murnaghan equation of state to obtain the equilibrium volume (V0), bulk modulus (B0) and pressure derivative of bulk modulus (B0’) at zero pressure. The calculated results are in good agreement with previous experimental as well as theoretical results.
format Article
author Tariq Mahmood,
Chuanbao Cao,
Rashid Ahmed,
Maqsood Ahmed,
Saeed, M.A
Abrar Ahmed Zafar,
Talab Husain,
Kamran, M.A
spellingShingle Tariq Mahmood,
Chuanbao Cao,
Rashid Ahmed,
Maqsood Ahmed,
Saeed, M.A
Abrar Ahmed Zafar,
Talab Husain,
Kamran, M.A
Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2
author_facet Tariq Mahmood,
Chuanbao Cao,
Rashid Ahmed,
Maqsood Ahmed,
Saeed, M.A
Abrar Ahmed Zafar,
Talab Husain,
Kamran, M.A
author_sort Tariq Mahmood,
title Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2
title_short Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2
title_full Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2
title_fullStr Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2
title_full_unstemmed Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2
title_sort pressure induced structural and electronic bandgap properties of anatase and rutile tio2
publisher Universiti Kebangsaan Malaysia
publishDate 2013
url http://journalarticle.ukm.my/5909/1/17%2520Tariq.pdf
http://journalarticle.ukm.my/5909/
http://www.ukm.my/jsm/
_version_ 1643736586690494464
score 13.211869

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