Issue 24, 2019

First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO2N

Abstract

Perovskite-type metal oxynitrides are emerging functional materials with tunable photocatalytic, dielectric and magnetic properties that may depend not only on the compositions but also on the distribution of oxygen and nitrogen ions. In this paper we use BaTaO2N as a representative to investigate the short-range order of the O/N distribution based on first-principles calculations and the cluster expansion model based Monte Carlo simulations. The impact of lattice vibration on short-range order is also considered by using the cluster expansion of the free energy. Strong short-range order is found to exist in BaTaO2N based on calculated cluster correlation functions, suggesting a strongly preferred cis configuration of the octahedron of Ta-(O4N2) with nearly random connection between octahedra. Special quasi-ordered structure is then constructed based on such anion ordering as a representative structure of BaTaO2N to perform further first-principles calculations of electronic and dielectric properties. Our work showcases a general approach to investigate chemical ordering of O/N distribution and its influences on physical properties of perovskite oxynitrides based on first-principles calculations.

Graphical abstract: First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO2N

Supplementary files

Article information

Article type
Paper
Submitted
14 Feb 2019
Accepted
24 May 2019
First published
24 May 2019

J. Mater. Chem. A, 2019,7, 14583-14591

First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO2N

X. Xu and H. Jiang, J. Mater. Chem. A, 2019, 7, 14583 DOI: 10.1039/C9TA01690B

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