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

Authors:
; ; ; ORCiD logo
Publication Date:
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.
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.
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.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1016/j.commatsci.2017.12.047

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