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4 results in Keywords: Hybrid DFT

Inorganic Chemistry

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

James Pegg, Ashley E. Shields, Mark T. Storr, Andrew S. Wills, David Scanlon, Nora De Leeuw

Version 2 posted 06 August 2018

1,270

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Materials Chemistry

Mixed-Cation Vacancy-Ordered Perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br): High Miscibility, Additivity and Tunable Stability

Shanti Liga, Seán R. Kavanagh, Aron Walsh, David O. Scanlon, Gerasimos Konstantatos

Version 2 posted 22 September 2023

551

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Materials Chemistry

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

Seán R. Kavanagh, Christopher N. Savory, Shanti M. Liga, Gerasimos Konstantatos, Aron Walsh, David O. Scanlon

Version 3 posted 03 November 2022

921

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Materials Science

Doping Implications of Li Solid State Electrolyte Li7La3Zr2O12

Kristoffer Eggestad, Sverre Selbach, Benjamin Williamson

Version 1 posted 04 March 2024

345

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