In:
International Journal of Modern Physics B, World Scientific Pub Co Pte Ltd, Vol. 31, No. 23 ( 2017-09-20), p. 1750165-
Abstract:
RE site ionic radius has a critical influence on the properties of double perovskite oxide Ba 2 RENbO 6 . In this paper, the electronic structures and elastic properties of Ba 2 RENbO 6 (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 Ba 2 RENbO 6 is discussed. Results indicate that Ba 2 RENbO 6 (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 Ba 2 RENbO 6 (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.
Type of Medium:
Online Resource
ISSN:
0217-9792
,
1793-6578
DOI:
10.1142/S021797921750165X
Language:
English
Publisher:
World Scientific Pub Co Pte Ltd
Publication Date:
2017
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