jap banner
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Applied Physics / Volume 107 / Issue 9 / ARTICLES / Structural, Mechanical, Thermodynamic, and Optical Properties of Condensed Matter

J. Appl. Phys. 107, 093506 (2010); http://dx.doi.org/10.1063/1.3406135 (7 pages)

Structural, electronic, and optical properties of α, β, and γ-TeO2

Yanlu Li1, Weiliu Fan2, Honggang Sun1, Xiufeng Cheng1, Pan Li1, and Xian Zhao1

1State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China
2School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China

View MapView Map

(Received 15 December 2009; accepted 22 March 2010; published online 3 May 2010)

First-principles calculations of the structural, electronic, and optical properties of TeO2 polymorphs were performed with the density functional theory plane-wave pseudopotential method. The results reveal that all the three crystalline TeO2 phases are wide-gap semiconductors and the lone electron pairs have contributions near the Fermi energy level. The layer structure of β-TeO2 leads to the obvious anisotropy of the complex dielectric function. Considering the lattice contribution of dielectric constants, we predict the static dielectric constants of TeO2 polymorphs. For α-TeO2, the calculated values of 19.0 for ε1⊥ and 25.3 for ε1∥ agree well with the experimental value, and the β- and γ-phases also belong to the high dielectric constant materials. Besides, a special collective plasma resonance for γ-TeO2 has been found in lower energy. It corresponds to the small peak in the imaginary part of dielectric function, and reflects the abrupt reduction in the reflectivity spectrum.

© 2010 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL DETAILS
  3. RESULTS AND DISCUSSION
    1. Structural properties
    2. Electronic properties
    3. Optical properties
  4. CONCLUSION

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

density functional theory, dielectric function, Fermi level, permittivity, phase separation, pseudopotential methods, reflectivity, surface plasmon resonance, tellurium compounds, wide band gap semiconductors

PACS

  • 71.20.Nr

    Semiconductor compounds

  • 71.45.Gm

    Exchange, correlation, dielectric and magnetic response functions, plasmons

  • 77.22.Ch

    Permittivity (dielectric function)

  • 78.68.+m

    Optical properties of surfaces

  • 78.20.Ci

    Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3406135

PUBLICATION DATA

ISSN

0021-8979 (print)  
1089-7550 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    Y. Ohmachi and N. Uchida, J. Appl. Phys. 41, 2307 (1970)JAPIAU000041000006002307000001.

    D. M. Korn, A. S. Pine, G. Dresselhaus, and T. B. Reed, Phys. Rev. B 8, 768 (1973).

    M. C. Payne, M. P. Teter, and D. C. Allan, Rev. Mod. Phys. 64, 1045 (1992).

    D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).

    J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).

    H. J. Monkhorst and J. Pack, Phys. Rev. B 13, 5188 (1976).

    M. D. Segall, R. Shah, C. J. Pickard, and M. C. Payne, Phys. Rev. B 54, 16317 (1996).

    M. Ceriotti, F. Pietrucci, and M. Bernseoni, Phys. Rev. B 73, 104304 (2006).

    S. Saha and T. P. Sinha, Phys. Rev. B 62, 8828 (2000).

    M. Q. Cai, Z. Yin, and M. S. Zhang, Appl. Phys. Lett. 83, 2805 (2003)APPLAB000083000014002805000001.

    See, e. g., X. Zhao and D. Vanderbilt, Phys. Rev. B 65, 075105 (2002), 65, 233106 (2002).


For access to citing articles, you need to log in.


Figures (8) Tables (2)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)



Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Structural, electronic, and optical properties of α, β, and γ-TeO2
  2. Phase transformation of Mg–Fe alloys
  3. Optical spectroscopy investigation on distribution of Eu3+ in nanostructured glass ceramics
  4. Size dependent strengthening mechanisms in sputtered Fe/W multilayers
  5. An analysis of temperature-dependent photocurrent-spectra in photoconductive CuGaSe2 layers
Go to AIP Home
Copyright © American Institute of Physics
close