Affiliation:
1. College of Materials Science and Engineering, Xi’an University of Science and Technology, Xi’an 710054, P. R. China
Abstract
RE site ionic radius has a critical influence on the properties of double perovskite oxide Ba2RENbO6. In this paper, the electronic structures and elastic properties of Ba2RENbO6 (RE = Ho, Er, Yb) have been calculated by using the plane-wave pseudopotential density functional theory, and the effect of the different RE site ions on the structures and properties of Ba2RENbO6 is discussed. Results indicate that Ba2RENbO6 (RE = Ho, Er, Yb) are all direct bandgap semiconductors with a bandgap of 0.95 eV, 1.26 eV and 2.36 eV, respectively. With the decrease of the RE site ionic radius of Ba2RENbO6 (RE = Ho, Er, Yb), RE–O and Nb–O covalent bonds are enhanced, and the elastic constants ([Formula: see text], [Formula: see text], [Formula: see text]), elastic modulus ([Formula: see text], [Formula: see text], [Formula: see text]), [Formula: see text], Poisson’s ratio ([Formula: see text]), the Debye temperature [Formula: see text], Gruneisen parameters [Formula: see text] all show a trend of increase. The elastic and thermodynamic properties are all improved with the decreasing radius of RE site ion.
Funder
National Natural Science Foundation of China
Key Innovation Team of Shaanxi Province
PhD research startup foundation of Xi'an University of Science and Technology
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics