Crystal structure prediction and property calculation of copper–oxygen compounds using innovative search software from first principles-Reference-Cited by-同舟云学术

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Crystal structure prediction and property calculation of copper–oxygen compounds using innovative search software from first principles

Published:2024 Issue: Volume: Page:
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Huo Jinrong¹²,Zhang Kai¹²,Liu Pengfei¹²,Wei Haocong¹²,He Chaozheng²^ORCID

Affiliation:

1. School of Sciences, Xi’an Technological University, Xi’an, Shaanxi 710021, China

2. Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi’an Technological University, Xi’an, Shaanxi 710021, China

Abstract

The substable crystal structure and the mechanical properties of T-CuO and D2-Cu2O have been investigated by using crystal structure prediction software (CBD-GM) based on the fusion of the Bayesian optimization algorithm and deep learning.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP02501F

Reference55 articles.

1. Structure prediction drives materials discovery

2. Polymer Structure Prediction from First Principles

3. CALYPSO: A method for crystal structure prediction

4. USPEX—Evolutionary crystal structure prediction

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