First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions-Reference-Cited by-同舟云学术

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First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions

Published:2018 Issue:40 Volume:6 Page:19502-19519
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Pöhls Jan-Hendrik¹²³⁴,Luo Zhe⁵⁶⁷⁸⁹^ORCID,Aydemir Umut⁹¹⁰¹¹¹²¹³,Sun Jon-Paul¹²³⁴¹⁴,Hao Shiqiang⁹¹⁰¹¹,He Jiangang⁹¹⁰¹¹,Hill Ian G.¹²³⁴¹⁵,Hautier Geoffroy¹⁶¹⁷¹⁸¹⁹^ORCID,Jain Anubhav²⁰²¹²²¹¹,Zeng Xiaoqin⁵⁶⁷⁸,Wolverton Chris⁹¹⁰¹¹,Snyder G. Jeffrey⁹¹⁰¹¹^ORCID,Zhu Hong²³⁶⁷⁸²⁴,White Mary Anne¹²³⁴¹⁵^ORCID

Affiliation:

1. Department of Physics and Atmospheric Science

2. Dalhousie University

3. Halifax

4. Canada

5. National Engineering Research Center of Light Alloy Net Forming

6. Shanghai Jiao Tong University

7. Shanghai 200240

8. People's Republic of China

9. Department of Materials Science and Engineering

10. Northwestern University

11. USA

12. Department of Chemistry

13. Koc University

14. Department of Mechanical Engineering and Materials Science

15. Clean Technologies Research Institute

16. Institute of Condensed Matter and Nanosciences (IMCN)

17. Université Catholique de Louvain

18. B-1348 Louvain-la-Neuve

19. Belgium

20. Energy Technologies Area

21. Lawrence Berkeley National Lab

22. Berkeley

23. State Key Laboratory of Metal Matrix Composite

24. University of Michigan – Shanghai Jiao Tong University Joint Institute

Abstract

van der Waals interactions enhanced the prediction of properties in layered thermoelectrics.

Funder

National Natural Science Foundation of China

Natural Sciences and Engineering Research Council of Canada

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/TA/C8TA06470A

Reference81 articles.

1. First-principles study of crystal structure and stability of Al?Mg?Si?(Cu) precipitates

2. Crystal structure prediction from first principles

3. Linear optical properties in the projector-augmented wave methodology

4. Linear and nonlinear optical properties of carbon nanotubes from first-principles calculations

5. First-principles approach to electrical transport in atomic-scale nanostructures

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