Anionic ordering in Pb2Ti4O9F2 revisited by nuclear magnetic resonance and density functional theory

Oka, Kengo; Ichibha, Tom; Kato, Daichi; Noda, Yasuto; Tominaga, Yusuke; Yamada, Kosei; Iwasaki, Mitsunobu; Noma, Naoki; Hongo, Kenta; Reboredo, Fernando A.

doi:10.1039/d2dt00839d

Dalton Trans.

2022

DOI: 10.1039/d2dt00839d

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Anionic ordering in Pb₂Ti₄O₉F₂ revisited by nuclear magnetic resonance and density functional theory

Kengo Oka

Tom Ichibha

Daichi Kato

et al.

Abstract: A combination of 19F magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) were used to study the ordering of F atoms in Pb2Ti4O9F2.

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2023

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Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

Ichibha,

Nikaido,

Bennett

et al. 2023

The Journal of Chemical Physics

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Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials, pseudo-Hamiltonians, for transition metals ranging from Cr to Zn. We have modified a procedure published by some of us in Bennett et al. [J. Chem. Theory Comput. 18, 828 (2022)]. We carefully optimized our pseudo-Hamiltonians and achieved transferability errors comparable to the best semilocal pseudopotentials used with DMC but without incurring in locality errors. Our pseudo-Hamiltonian set (named OPH23) bears the potential to significantly improve the accuracy of many-body-first-principles calculations in fundamental science research of complex materials involving transition metals.

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Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

Ichibha,

Nikaido,

Bennett

et al. 2023

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

Reduction of a Band Gap and Visible-Light Photocatalytic Activity Induced by the Interaction between 6s and 2p Orbitals known as Revised Lone Pair Model

Oka

Noma

Iwasaki

2023

Journal of the Japan Society of Colour Material

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Anionic ordering in Pb₂Ti₄O₉F₂ revisited by nuclear magnetic resonance and density functional theory

Abstract: A combination of 19F magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) were used to study the ordering of F atoms in Pb2Ti4O9F2.

Cited by 2 publications

References 59 publications

Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

Reduction of a Band Gap and Visible-Light Photocatalytic Activity Induced by the Interaction between 6s and 2p Orbitals known as Revised Lone Pair Model

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