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Title: Efficient Calculation of the Negative Thermal Expansion in ZrW2O8

Authors:
; ;
Publication Date:
Grant/Contract Number:
CSGBD Grant No. DE-FG02-03ER15476
Type:
Published Article
Journal Name:
Frontiers in Chemistry
Additional Journal Information:
Journal Name: Frontiers in Chemistry Journal Volume: 6; Journal ID: ISSN 2296-2646
Publisher:
Frontiers Media SA
Sponsoring Org:
USDOE
Country of Publication:
Switzerland
Language:
English
OSTI Identifier:
1462120

Vila, Fernando D., Hayashi, Scott T., and Rehr, John J.. Efficient Calculation of the Negative Thermal Expansion in ZrW2O8. Switzerland: N. p., Web. doi:10.3389/fchem.2018.00296.
Vila, Fernando D., Hayashi, Scott T., & Rehr, John J.. Efficient Calculation of the Negative Thermal Expansion in ZrW2O8. Switzerland. doi:10.3389/fchem.2018.00296.
Vila, Fernando D., Hayashi, Scott T., and Rehr, John J.. 2018. "Efficient Calculation of the Negative Thermal Expansion in ZrW2O8". Switzerland. doi:10.3389/fchem.2018.00296.
@article{osti_1462120,
title = {Efficient Calculation of the Negative Thermal Expansion in ZrW2O8},
author = {Vila, Fernando D. and Hayashi, Scott T. and Rehr, John J.},
abstractNote = {},
doi = {10.3389/fchem.2018.00296},
journal = {Frontiers in Chemistry},
number = ,
volume = 6,
place = {Switzerland},
year = {2018},
month = {7}
}

Works referenced in this record:

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

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

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Ab initiomolecular dynamics for liquid metals
journal, January 1993