Experimental and computational phase boundary mapping of Co 4 Sn 6 Te 6

doi:10.1039/C8TA07539E

This content will become publicly available on October 31, 2019

Title: Experimental and computational phase boundary mapping of Co ₄ Sn ₆ Te ₆

Experimental and computational investigation of the phase stability and thermoelectric properties of the Co ₄ Sn ₆ Te ₆ skutterudite.

Authors:

; ; ; Stevanovic, Vladan ^[2] ;

Physics, Colorado School of Mines, Golden, USA
Metallurgical and Materials Engineering, Colorado School of Mines, Golden, USA

Publication Date:: 2018-12-04

Grant/Contract Number:: AC02-06CH11357

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: 47; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)

Sponsoring Org:: USDOE

Country of Publication:: United Kingdom

Language:: English

OSTI Identifier:: 1482411


                    Crawford, Caitlin M., Ortiz, Brenden R., Gorai, Prashun, Stevanovic, Vladan, and Toberer, Eric S.. Experimental and computational phase boundary mapping of Co 4 Sn 6 Te 6.  United Kingdom: N. p.,  
        Web.  doi:10.1039/C8TA07539E.

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                    Crawford, Caitlin M., Ortiz, Brenden R., Gorai, Prashun, Stevanovic, Vladan, & Toberer, Eric S.. Experimental and computational phase boundary mapping of Co 4 Sn 6 Te 6.  United Kingdom.  doi:10.1039/C8TA07539E.

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                    Crawford, Caitlin M., Ortiz, Brenden R., Gorai, Prashun, Stevanovic, Vladan, and Toberer, Eric S.. 2018.  
        "Experimental and computational phase boundary mapping of Co 4 Sn 6 Te 6".  United Kingdom.  
        doi:10.1039/C8TA07539E.

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@article{osti_1482411,

  title        = {Experimental and computational phase boundary mapping of Co 4 Sn 6 Te 6},

  author       = {Crawford, Caitlin M. and Ortiz, Brenden R. and Gorai, Prashun and Stevanovic, Vladan and Toberer, Eric S.},

  abstractNote = {Experimental and computational investigation of the phase stability and thermoelectric properties of the Co 4 Sn 6 Te 6 skutterudite.},

  doi          = {10.1039/C8TA07539E},

  journal      = {Journal of Materials Chemistry A},

  number       = 47,

  volume       = 6,

  place        = {United Kingdom},

  year         = {2018},

  month        = {12}

}

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Free Publicly Accessible Full Text
This content will become publicly available on October 31, 2019
Publisher's Version of Record
10.1039/C8TA07539E
https://doi.org/10.1039/C8TA07539E

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

Complex thermoelectric materials
journal, February 2008

Snyder, G. Jeffrey; Toberer, Eric S.
Nature Materials, Vol. 7, Issue 2, p. 105-114
DOI: 10.1038/nmat2090

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

Kresse, G.; Furthm�ller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
Physical Review B, Vol. 57, Issue 3, p. 1505-1509
DOI: 10.1103/PhysRevB.57.1505

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008

Lany, Stephan; Zunger, Alex
Physical Review B, Vol. 78, Issue 23, Article No. 235104
DOI: 10.1103/PhysRevB.78.235104

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Title: Experimental and computational phase boundary mapping of Co 4 Sn 6 Te 6

Access journal articles and accepted manuscripts
resulting from DOE research funding

Title: Experimental and computational phase boundary mapping of Co ₄ Sn ₆ Te ₆