High-throughput screening method for point defects of rare earth nickelate material

Abstract

The invention discloses a high-throughput screening method for point defects of a rare earth nickelate material. The method comprises the following steps: constructing a rare earth nickelate super-cell model, and converting the rare earth nickelate super-cell model into three-dimensional atomic coordinate information; performing structure optimization on the three-dimensional atomic coordinate information to obtain three-dimensional atomic coordinate information of a stable structure; performing static self-consistent calculation on the three-dimensional atomic coordinate information of the stable structure to obtain rare earth nickelate intrinsic point defect structure energy; and screening the point defect position with the lowest energy as the structure position of the intrinsic point defect of the rare earth nickelate according to the energy size. Through high-throughput screening of defect positions, determination of quantification of rare earth nickelate intrinsic point defect formation energy and simulation of atomic micro-structures and electron behaviors, the method is of great significance in enhancement of oxidation resistance of the rare earth nickelate film, improvement of visible light transmittance and regulation and control of metal insulator transition temperature of the rare earth nickelate; and the method plays a positive role in practical application of a detector and an intelligent window.

Description

technical field [0001] The invention belongs to the technical field of inorganic functional materials, and in particular relates to a high-throughput screening method for point defects of rare earth nickelate materials. Background technique [0002] Rare earth nickelate is a perovskite structure system with metal-insulator transition. There are many external factors that induce metal-insulator transition, including light, temperature, electric field, pressure, magnetic field, etc. With the process of metal-insulator transformation, rare earth nickelate materials have obvious changes in optical, thermal, and electrical properties, so they have broad application prospects in storage, display, and sensing. [0003] The research on rare earth nickelates focuses on two aspects, one is the basic research on the metal-insulator phase transition mechanism, and the other is the applied research on the performance change before and after the phase transition. Rare earth nickelate mat...

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Problems solved by technology

[0004] The technical problem to be solved by the present invention is to provide a high-throughput screening method for point defects of rare earth nickelate materials, which can clarify the relationship between the intrinsic point defects of rare earth nickelate materials, and characterize point defects through high-throughput screening. The atomic microstructure and electronic behavior are of great significance to enhance the oxidation resistance of rare earth nickelate films, increase the visible light transmittance, and regulate the metal-insulator transition temperature of rare earth nickelate films, which play a role in the practical application of detectors and smart windows. positive effects

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