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Ab-initio simulations of MgTiO3 oxide at different pressure
Centre for High Energy Physics (CHEP), University of the Punjab, Lahore, Pakistan. Department of Physics, University of Lahore, Lahore, Pakistan.
Centre for High Energy Physics (CHEP), University of the Punjab, Lahore, Pakistan.
Centre for High Energy Physics (CHEP), University of the Punjab, Lahore, Pakistan.
Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, King Saudi Arabia.
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2019 (English)In: High Energy Density Physics, ISSN 1574-1818, Vol. 33, article id 100715Article in journal (Refereed) Published
Abstract [en]

We employ Wien2k code, an all-electron scheme based on density functional theory (DFT) to explore the structural, thermodynamic, mechanical and opto-electronic behavior of MgTiO3 (MTO) oxide in the pressure range 0-200GPa. The structural, mechanical and thermodynamic stabilities of MTO are discussed in terms of Goldschmidt's tolerance factor, enthalpy of formation and Born stability criteria, respectively. Mechanical nature is further discussed by calculating the Debye temperature, wave velocity, Pugh's and Poisson's ratios. The electron density (n) and specific heat capacity (Cv) of electrons are explained in details. The pressure up to 200 GPa, with the step of 50 GPa, is implemented in order to tune the electronic properties where a direct to indirect band gap transition is observed. We further explored the refraction of light (ultraviolet region), dielectric constant and the optical behavior of MTO.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 33, article id 100715
Keywords [en]
Born stability criteria, Density functional theory, MgTiO3 (MTO), Optical behavior, Pressure implementation
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Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-76101DOI: 10.1016/j.hedp.2019.100715Scopus ID: 2-s2.0-85072716145OAI: oai:DiVA.org:ltu-76101DiVA, id: diva2:1353982
Note

Validerad;2019;Nivå 2;2019-10-08 (johcin)

Available from: 2019-09-24 Created: 2019-09-24 Last updated: 2019-10-08Bibliographically approved

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Sajjad, Muhammad

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