A structure map for AB2 type 2D materials using high-throughput DFT calculations-Reference-Cited by-同舟云学术

A structure map for AB2 type 2D materials using high-throughput DFT calculations

Published:2021 Issue:13 Volume:2 Page:4392-4413
ISSN:2633-5409
Container-title:Materials Advances
language:en
Short-container-title:Mater. Adv.

Author:

Fukuda Masahiro¹²³⁴⁵^ORCID,Zhang Jingning⁶⁷⁸⁹^ORCID,Lee Yung-Ting¹²³⁴⁵^ORCID,Ozaki Taisuke¹²³⁴⁵

Affiliation:

1. Institute for Solid State Physics

2. The University of Tokyo

3. 5-1-5 Kashiwanoha

4. Kashiwa

5. Chiba 277-8581

6. Department of Physics

7. University of Science and Technology of China

8. Hefei

9. China

Abstract

A structure map for AB₂ type monolayers of 3844 compounds is constructed by high-throughput DFT calculations with the symmetry-unconstrained geometry optimizations starting from ferromagnetic 1T, 1H and planar structures as initial states.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2021/MA/D0MA00999G

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