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Title: First-principles calculations and experimental studies of XYZ 2 thermoelectric compounds: detailed analysis of van der Waals interactions

van der Waals interactions enhanced the prediction of properties in layered thermoelectrics.
Authors:
 [1] ; ORCiD logo [2] ;  [3] ;  [4] ;  [5] ;  [5] ;  [6] ; ORCiD logo [7] ;  [8] ;  [9] ;  [5] ; ORCiD logo [5] ;  [10] ; ORCiD logo [6]
  1. Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Canada
  2. National Engineering Research Center of Light Alloy Net Forming, Shanghai Jiao Tong University, Shanghai 200240, People's Republic of China, Department of Materials Science and Engineering
  3. Department of Materials Science and Engineering, Northwestern University, USA, Department of Chemistry, Koc University
  4. Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Canada, Department of Mechanical Engineering and Materials Science
  5. Department of Materials Science and Engineering, Northwestern University, USA
  6. Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Canada, Clean Technologies Research Institute
  7. Institute of Condensed Matter and Nanosciences (IMCN), Université Catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium
  8. Energy Technologies Area, Lawrence Berkeley National Lab, Berkeley, USA
  9. National Engineering Research Center of Light Alloy Net Forming, Shanghai Jiao Tong University, Shanghai 200240, People's Republic of China
  10. State Key Laboratory of Metal Matrix Composite, Shanghai Jiao Tong University, Shanghai 200240, People's Republic of China, University of Michigan – Shanghai Jiao Tong University Joint Institute
Publication Date:
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Materials Chemistry A
Additional Journal Information:
Journal Name: Journal of Materials Chemistry A Journal Volume: 6 Journal Issue: 40; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1475238

Pöhls, Jan-Hendrik, Luo, Zhe, Aydemir, Umut, Sun, Jon-Paul, Hao, Shiqiang, He, Jiangang, Hill, Ian G., Hautier, Geoffroy, Jain, Anubhav, Zeng, Xiaoqin, Wolverton, Chris, Snyder, G. Jeffrey, Zhu, Hong, and White, Mary Anne. First-principles calculations and experimental studies of XYZ 2 thermoelectric compounds: detailed analysis of van der Waals interactions. United Kingdom: N. p., Web. doi:10.1039/C8TA06470A.
Pöhls, Jan-Hendrik, Luo, Zhe, Aydemir, Umut, Sun, Jon-Paul, Hao, Shiqiang, He, Jiangang, Hill, Ian G., Hautier, Geoffroy, Jain, Anubhav, Zeng, Xiaoqin, Wolverton, Chris, Snyder, G. Jeffrey, Zhu, Hong, & White, Mary Anne. First-principles calculations and experimental studies of XYZ 2 thermoelectric compounds: detailed analysis of van der Waals interactions. United Kingdom. doi:10.1039/C8TA06470A.
Pöhls, Jan-Hendrik, Luo, Zhe, Aydemir, Umut, Sun, Jon-Paul, Hao, Shiqiang, He, Jiangang, Hill, Ian G., Hautier, Geoffroy, Jain, Anubhav, Zeng, Xiaoqin, Wolverton, Chris, Snyder, G. Jeffrey, Zhu, Hong, and White, Mary Anne. 2018. "First-principles calculations and experimental studies of XYZ 2 thermoelectric compounds: detailed analysis of van der Waals interactions". United Kingdom. doi:10.1039/C8TA06470A.
@article{osti_1475238,
title = {First-principles calculations and experimental studies of XYZ 2 thermoelectric compounds: detailed analysis of van der Waals interactions},
author = {Pöhls, Jan-Hendrik and Luo, Zhe and Aydemir, Umut and Sun, Jon-Paul and Hao, Shiqiang and He, Jiangang and Hill, Ian G. and Hautier, Geoffroy and Jain, Anubhav and Zeng, Xiaoqin and Wolverton, Chris and Snyder, G. Jeffrey and Zhu, Hong and White, Mary Anne},
abstractNote = {van der Waals interactions enhanced the prediction of properties in layered thermoelectrics.},
doi = {10.1039/C8TA06470A},
journal = {Journal of Materials Chemistry A},
number = 40,
volume = 6,
place = {United Kingdom},
year = {2018},
month = {10}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Lower limit to the thermal conductivity of disordered crystals
journal, September 1992
  • Cahill, David G.; Watson, S. K.; Pohl, R. O.
  • Physical Review B, Vol. 46, Issue 10, p. 6131-6140
  • DOI: 10.1103/PhysRevB.46.6131

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996