Hydration and Ionic Conduction Mechanisms of Hexagonal Perovskite Derivatives

Fop, Sacha; Dawson, James A; Fortes, Andrew Dominic; Ritter, Clemens; Mclaughlin, Abbie C

doi:10.1021/acs.chemmater.1c01141

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Hydration and Ionic Conduction Mechanisms of Hexagonal Perovskite Derivatives

Author(s): Sacha Fop ¹ ^, ² , James A. Dawson ³ ^, ⁴ , Andrew Dominic Fortes ² , Clemens Ritter ⁵ , Abbie C. McLaughlin ¹

Publication date (Electronic): June 06 2021

Journal: Chemistry of Materials

Publisher: American Chemical Society (ACS)

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Most cited references 69

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Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

G Kresse, J. Furthmüller (1996)

0 comments Cited 17543 times – based on 0 reviews      Review now

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Projector augmented-wave method

P. Blöchl (1994)

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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson (2000)

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Sacha Fop: (View ORCID Profile)

James A. Dawson: (View ORCID Profile)

Andrew Dominic Fortes: (View ORCID Profile)

Abbie C. McLaughlin: (View ORCID Profile)

Journal

Title: Chemistry of Materials

Abbreviated Title: Chem. Mater.

Publisher: American Chemical Society (ACS)

ISSN (Print): 0897-4756

ISSN (Electronic): 1520-5002

Publication date Created: June 22 2021

Publication date (Electronic): June 06 2021

Publication date (Print): June 22 2021

Volume: 33

Issue: 12

Pages: 4651-4660

Affiliations

[1 ]The Chemistry Department, University of Aberdeen, Aberdeen AB24 3UE, United Kingdom

[2 ]ISIS Facility, Rutherford Appleton Laboratory, Harwell OX11 0QX, United Kingdom

[3 ]Chemistry—School of Natural and Environmental Science, Newcastle University, Newcastle NE1 7RU, United Kingdom

[4 ]Centre for Energy, Newcastle University, Newcastle NE1 7RU, United Kingdom

[5 ]Institut Laue Langevin, 38042 Grenoble, France

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DOI: 10.1021/acs.chemmater.1c01141

SO-VID: 5d35d5fa-cc23-42c6-92bb-f63a16827fd7

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Hydration and Ionic Conduction Mechanisms of Hexagonal Perovskite Derivatives

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Most cited references 69

Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

Projector augmented-wave method

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

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