First-principles studies of the electronic structure and optical properties of AgBO3 (B=Nb,Ta) in the paraelectric phase

• Authors: Suleyman Cabuk , Sevket Simsek
• Languages of publication: EN

Abstracts

EN

The electronic energy-band structure, density of states (DOS), and optical properties of AgBO3 in the paraelectric cubic phase have been studied by using density functional theory within the local density approximation for exchange-correlation for the first time. The band structure shows a band gap of 1.533 eV (AgNbO3)and 1.537 eV (AgTaO3)at (M-⌈)point in the Brillouin zone. The optical spectra of AgBO3 in the photon energy range up to 30 eV are investigated under the scissor approximation. The real and imaginary parts of the dielectric function and - thus the optical constants such as reflectivity, absorption coefficient, electron energy-loss function, refractive index, and extinction coefficient - are calculated. We have also made some comparisons with related experimental and theoretical data that is available.

Keywords

EN

electronic structure; optical properties; AgNbO3 AgTaO3

Discipline

• 78.20.Ci: Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2008
• Volume: 6
• Issue: 3
• Pages: 730-736

Dates

published

1 - 9 - 2008

online

17 - 7 - 2008

Contributors

author

Suleyman Cabuk

• Faculty of Science and Letters, Physics Department, Cukurova University, Adana, 01330, Turkey

author

Sevket Simsek

• Faculty of Science and Letters, Physics Department, Cukurova University, Adana, 01330, Turkey

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Identifiers

DOI

10.2478/s11534-008-0046-9