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Studies on the electronic structure and the elastic properties of the Gd2SiO5 crystal with GGA+U approach

HAN ZHANG1, TINGYU LIU1,* , RUILIN SUN1, XIAOLI GAO1, GUANFANG XIA1, KUN TAO2

Affiliation

  1. College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China
  2. School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, China

Abstract

An important optical host material Gadolinium silicate Gd 2 SiO 5 is investigated within the framework of density functional theory and projector augme nted wave methods. The GGA+U approach has been used to account for the strong on site Coulomb repulsion among the localized Gd 4f electrons. The effective on site Coulomb interaction U eff has been examined systematically and is set to 8eV. The calculated e lastic properties and refractive index using our chosen parameters are in agreement with the experimental results. This shows that the method and calculation parameters selected in this paper are suitable for studying the Gd 2 SiO 5 crystal, which will provid e the good base for further investigating the properties of the crystal..

Keywords

A: Inorganic compounds, C: Ab initio calculations, D: Electronic structure, D: Elastic properties, D: Optical properties.

Citation

HAN ZHANG, TINGYU LIU, RUILIN SUN, XIAOLI GAO, GUANFANG XIA, KUN TAO, Studies on the electronic structure and the elastic properties of the Gd2SiO5 crystal with GGA+U approach, Optoelectronics and Advanced Materials - Rapid Communications, 9, 1-2, January-February 2015, pp.178-184 (2015).

Submitted at: Feb. 20, 2014

Accepted at: Jan. 21, 2015