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Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2013 (English)In: Computational materials science, ISSN 0927-0256, Vol. 71, 19-24 p.Article in journal (Refereed) Published
Abstract [en]

In this paper, we have investigated the electronic, optical and mechanical properties of the Y2O3 crystal by first-principle calculations based on the density-functional theory. The generalized gradient approximation (GGA-PBE) and hybrid exchange-correlation functional (HSE06) are both used for comparative study. It is found that, the band gap of Y2O3 calculated by HSE06 method (6.0 eV) is in good agreement with the experimental band gap data (5.5 eV), and HSE06 gives better electronic structure description close to experiments. Then we calculate the elastic constants, and derive the corresponding properties i.e.; bulk, shear and Young's moduli, and Poisson's ratio. Our calculated elastic and mechanical properties correspond well with experimental data. Besides, we also obtain the equilibrium lattice and bulk modulus of yttria by fitting the Birch-Murnaghan equation of state. It is found that, the HSE06 well reproduce the experimental lattice parameters, equilibrium volume and bulk modulus of Y2O3. Based on the accurate described crystal and electronic structure and mechanical properties by HSE06 method, the optical properties of this material are also analyzed.

Place, publisher, year, edition, pages
2013. Vol. 71, 19-24 p.
Keyword [en]
Hybrid density functional, Electronic structure, Mechanical properties, Optical properties
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-121463DOI: 10.1016/j.commatsci.2012.12.026ISI: 000316661300003ScopusID: 2-s2.0-84873643988OAI: diva2:619081
Swedish Research CouncilFormas

QC 20130502

Available from: 2013-05-02 Created: 2013-04-29 Last updated: 2013-05-02Bibliographically approved

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Li, YunguoAhuja, Rajeev
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