High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

Nath, Pinku; Plata, Jose J.; Usanmaz, Demet; Al Rahal Al Orabi, Rabih; Fornari, Marco; Nardelli, Marco Buongiorno; Toher, Cormac; Curtarolo, Stefano

doi:10.1016/j.commatsci.2016.07.043

Title: High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

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Authors:: Nath, Pinku; Plata, Jose J.; Usanmaz, Demet; Al Rahal Al Orabi, Rabih; Fornari, Marco; Nardelli, Marco Buongiorno; Toher, Cormac; Curtarolo, Stefano

Publication Date:: Thu Dec 01 00:00:00 EST 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1358981

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Name: Computational Materials Science Journal Volume: 125 Journal Issue: C; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

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                    Nath, Pinku, Plata, Jose J., Usanmaz, Demet, Al Rahal Al Orabi, Rabih, Fornari, Marco, Nardelli, Marco Buongiorno, Toher, Cormac, and Curtarolo, Stefano. High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation.  Netherlands: N. p., 2016. 
Web.  doi:10.1016/j.commatsci.2016.07.043.

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                    Nath, Pinku, Plata, Jose J., Usanmaz, Demet, Al Rahal Al Orabi, Rabih, Fornari, Marco, Nardelli, Marco Buongiorno, Toher, Cormac, & Curtarolo, Stefano. High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation.  Netherlands.  https://doi.org/10.1016/j.commatsci.2016.07.043

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                    Nath, Pinku, Plata, Jose J., Usanmaz, Demet, Al Rahal Al Orabi, Rabih, Fornari, Marco, Nardelli, Marco Buongiorno, Toher, Cormac, and Curtarolo, Stefano. Thu .  
"High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation".  Netherlands.  https://doi.org/10.1016/j.commatsci.2016.07.043.

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@article{osti_1358981,

  title        = {High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation},

  author       = {Nath, Pinku and Plata, Jose J. and Usanmaz, Demet and Al Rahal Al Orabi, Rabih and Fornari, Marco and Nardelli, Marco Buongiorno and Toher, Cormac and Curtarolo, Stefano},

  abstractNote = {},

  doi          = {10.1016/j.commatsci.2016.07.043},

  journal      = {Computational Materials Science},

  number       = C,

  volume       = 125,

  place        = {Netherlands},

  year         = {Thu Dec 01 00:00:00 EST 2016},

  month        = {Thu Dec 01 00:00:00 EST 2016}

}

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