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Title: A valence balanced rule for discovery of 18-electron half-Heuslers with defects

Abstract

Thermodynamically stable ground state half-Heusler structures are valence balanced irrespective of electron count or stoichiometry.

Authors:
ORCiD logo [1];  [2];  [1];  [3]; ORCiD logo [1]; ORCiD logo [4];  [1]; ORCiD logo [1]
  1. Department of Materials Science and Engineering, Northwestern University, Evanston, USA
  2. State Key Laboratory of Silicon Materials and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China
  3. Department of Materials Science and Engineering, Northwestern University, Evanston, USA, Department of Chemistry
  4. State Key Laboratory of Silicon Materials and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China, Key Laboratory of Advanced Materials and Applications for Batteries of Zhejiang Province
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1434107
Grant/Contract Number:  
SC0001299; SC0014520
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Energy & Environmental Science
Additional Journal Information:
Journal Name: Energy & Environmental Science Journal Volume: 11 Journal Issue: 6; Journal ID: ISSN 1754-5692
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Anand, Shashwat, Xia, Kaiyang, I. Hegde, Vinay, Aydemir, Umut, Kocevski, Vancho, Zhu, Tiejun, Wolverton, Chris, and Snyder, G. Jeffrey. A valence balanced rule for discovery of 18-electron half-Heuslers with defects. United Kingdom: N. p., 2018. Web. doi:10.1039/C8EE00306H.
Anand, Shashwat, Xia, Kaiyang, I. Hegde, Vinay, Aydemir, Umut, Kocevski, Vancho, Zhu, Tiejun, Wolverton, Chris, & Snyder, G. Jeffrey. A valence balanced rule for discovery of 18-electron half-Heuslers with defects. United Kingdom. doi:10.1039/C8EE00306H.
Anand, Shashwat, Xia, Kaiyang, I. Hegde, Vinay, Aydemir, Umut, Kocevski, Vancho, Zhu, Tiejun, Wolverton, Chris, and Snyder, G. Jeffrey. Mon . "A valence balanced rule for discovery of 18-electron half-Heuslers with defects". United Kingdom. doi:10.1039/C8EE00306H.
@article{osti_1434107,
title = {A valence balanced rule for discovery of 18-electron half-Heuslers with defects},
author = {Anand, Shashwat and Xia, Kaiyang and I. Hegde, Vinay and Aydemir, Umut and Kocevski, Vancho and Zhu, Tiejun and Wolverton, Chris and Snyder, G. Jeffrey},
abstractNote = {Thermodynamically stable ground state half-Heusler structures are valence balanced irrespective of electron count or stoichiometry.},
doi = {10.1039/C8EE00306H},
journal = {Energy & Environmental Science},
number = 6,
volume = 11,
place = {United Kingdom},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 20, 2019
Publisher's Accepted Manuscript

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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

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008

  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

Ternary transition metal antimonides and bismuthides with MgAgAs-type and filled NiAs-type structure
journal, May 1997

  • Evers, Christoph B.H.; Richter, Carolin G.; Hartjes, Klaus
  • Journal of Alloys and Compounds, Vol. 252, Issue 1-2, p. 93-97
  • DOI: 10.1016/S0925-8388(96)02616-3

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


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994