Ab initio calculations of structural, electronic and dynamical properties of BeSe(1 1 0) surface |
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Authors: | S Bagˇc? GP Srivastava |
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Institution: | a Sakarya Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, Adapazar?, Turkey b School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, UK |
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Abstract: | We use an ab initio pseudopotential method within the local-density approximation to determine the structural and electronic properties of the BeSe(1 1 0) surface. The relaxed geometry of this surface shows tilted cation-anion chains, with the anions being raised. The general pattern of the electronic structure of this surface is similar to that on other II-VI(1 1 0) surfaces. The phonon spectrum and corresponding surface density of states are also calculated using a linear response approach based on the density functional perturbation theory. In our calculations, we have found two localized phonon modes in the acoustic-optical gap region. The atomic displacement patterns of these surface phonon modes are presented and discussed. |
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Keywords: | Density functional theory Electronic structure BeSe(1 1 0) surface Phonons |
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