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Elastic, electronic and optical properties of baddeleyite TiO2 by first-principles

Mahmood, Tariq and Cao, Chiuanbao and Ahmad Zafar, Abrar and Hussain, Talab and Ahmed, Maqsood and Saeed, Mohammad Alam and Usman, Zahid and Khan, Waheed S. (2014) Elastic, electronic and optical properties of baddeleyite TiO2 by first-principles. Materials Science in Semiconductor Processing, 27 . pp. 958-965. ISSN 1369-8001

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Official URL: http://dx.doi.org/10.1016/j.mssp.2014.09.001

Abstract

Baddeleyite TiO2 is one of the most important phases of titanium dioxide, from technological and industrial point of view. We have carried out theoretical investigation by using plane wave ultrasoft pseudopotential methods based on density functional theory. The Electronic band structure, elastic constants and optical properties as well as, the lattice parameters of baddeleyite TiO2 are calculated by using the optimized crystal structure. The bulk modulus, shear modulus, Young׳s modulus and Poisson ratios for baddeleyite TiO2 are also explored. The Debye temperature of baddeleyite TiO2 is investigated by using calculated mean sound velocity. The anisotropy ratios are computed from elastic constants. Our investigated elastic properties are in contrast with the previous reported results of Ma et al. (2009, Phys. Status Solidi B, 246 (9) 2132) by means of the same DFT method. Electronic properties are presented by considering the computed band structure and densities of states (DOS). Furthermore, the results of electronic properties are consistent with the available reported theoretical results.

Item Type:Article
Uncontrolled Keywords:bulk modulus, mean sound velocity, anisotropy, refractive index
Subjects:Q Science
Divisions:Science
ID Code:52633
Deposited By: Siti Nor Hashidah Zakaria
Deposited On:01 Feb 2016 11:53
Last Modified:30 Jun 2018 06:36

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