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Electronic, elastic, and optical properties of Y2O2S

2005; American Institute of Physics; Volume: 97; Issue: 10 Linguagem: Inglês

10.1063/1.1897838

1520-8850

Sa Li, Rajeev Ahuja,

Crystal Structures and Properties

We have calculated the electronic structure, elastic constants, and dielectric function of Y2O2S by means of an accurate first-principles method using the full-potential linear muffin-tin orbital method. The conductivity anisotropy is analyzed using the electronic band structure. A bulk modulus of 125 GPa has been calculated from the elastic constants and the elastic anisotropy is investigated. Our calculated dielectric functions are in good agreement with the data of Itoh and Inabe [Phys. Rev. B 68, 035107 (2003)]. The calculated band gap of 3.0 eV is consistent with the calculation by Mikami and Oshiyama. We believe that the band-gap energy 6.77 eV reported by Itoh and Inabe is overestimated and that the true band gap should be around 4.6 eV. The calculated dielectric constant of 5.3 is comparable to the experimental data of 4.67.