Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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, E-ISSN 1879-0801, 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
Identifiers
URN: urn:nbn:se:kth:diva-121463DOI: 10.1016/j.commatsci.2012.12.026ISI: 000316661300003Scopus ID: 2-s2.0-84873643988OAI: oai:DiVA.org:kth-121463DiVA: diva2:619081
Funder
Swedish Research CouncilFormas
Note

QC 20130502

Available from: 2013-05-02 Created: 2013-04-29 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Li, YunguoAhuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Computational materials science
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 52 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf