Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets

doi:10.1016/j.commatsci.2017.12.047

Title: Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets

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Authors:

Li, Junchao; Weller, Daniel P.; Morelli, Donald T.;

Publication Date:: 2018-03-01

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI Identifier:: 1548897

Grant/Contract Number:: AC02-76SF00515

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Name: Computational Materials Science Journal Volume: 144 Journal Issue: C; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Li, Junchao, Weller, Daniel P., Morelli, Donald T., and Lai, Wei. Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets.  Netherlands: N. p., 2018. 
        Web.  doi:10.1016/j.commatsci.2017.12.047.

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                    Li, Junchao, Weller, Daniel P., Morelli, Donald T., & Lai, Wei. Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets.  Netherlands.  doi:10.1016/j.commatsci.2017.12.047.

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                    Li, Junchao, Weller, Daniel P., Morelli, Donald T., and Lai, Wei. Thu .  
        "Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets".  Netherlands.  doi:10.1016/j.commatsci.2017.12.047.

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@article{osti_1548897,

  title        = {Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets},

  author       = {Li, Junchao and Weller, Daniel P. and Morelli, Donald T. and Lai, Wei},

  abstractNote = {},

  doi          = {10.1016/j.commatsci.2017.12.047},

  journal      = {Computational Materials Science},

  number       = C,

  volume       = 144,

  place        = {Netherlands},

  year         = {2018},

  month        = {3}

}

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DOI: 10.1016/j.commatsci.2017.12.047

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