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Title: An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2

We show that vacancy creation and relativistic spin–orbit coupling play a crucial role in promoting fast Mg-ion conduction of Mg 3 Bi 2 .
Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [1] ; ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [1]
  1. Department of Chemistry, Cambridge CB2 1EW, UK
  2. Cavendish Laboratory, Cambridge CB3 0HE, UK
Publication Date:
Grant/Contract Number:
AC02-98CH10886
Type:
Published Article
Journal Name:
Journal of Materials Chemistry A
Additional Journal Information:
Journal Volume: 6; Journal Issue: 35; Related Information: CHORUS Timestamp: 2018-09-12 10:44:04; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1469743
Alternate Identifier(s):
OSTI ID: 1465221

Lee, Jeongjae, Monserrat, Bartomeu, Seymour, Ieuan D., Liu, Zigeng, Dutton, Siân E., and Grey, Clare P.. An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2. United Kingdom: N. p., Web. doi:10.1039/C7TA11181A.
Lee, Jeongjae, Monserrat, Bartomeu, Seymour, Ieuan D., Liu, Zigeng, Dutton, Siân E., & Grey, Clare P.. An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2. United Kingdom. doi:10.1039/C7TA11181A.
Lee, Jeongjae, Monserrat, Bartomeu, Seymour, Ieuan D., Liu, Zigeng, Dutton, Siân E., and Grey, Clare P.. 2018. "An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2". United Kingdom. doi:10.1039/C7TA11181A.
@article{osti_1469743,
title = {An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2},
author = {Lee, Jeongjae and Monserrat, Bartomeu and Seymour, Ieuan D. and Liu, Zigeng and Dutton, Siân E. and Grey, Clare P.},
abstractNote = {We show that vacancy creation and relativistic spin–orbit coupling play a crucial role in promoting fast Mg-ion conduction of Mg 3 Bi 2 .},
doi = {10.1039/C7TA11181A},
journal = {Journal of Materials Chemistry A},
number = 35,
volume = 6,
place = {United Kingdom},
year = {2018},
month = {1}
}