In-silico synthesis of lowest-pressure high-Tc ternary superhydrides

Roman Lucrezi; Simone Di Cataldo; Wolfgang von der Linden; Lilia Boeri; Christoph Heil

doi:10.1038/s41524-022-00801-y

In-silico synthesis of lowest-pressure high-Tc ternary superhydrides

Roman Lucrezi, Simone Di Cataldo, Wolfgang von der Linden, Lilia Boeri, Christoph Heil^*

^*Corresponding author for this work

Institute of Theoretical and Computational Physics (5150)

Research output: Contribution to journal › Article › peer-review

Abstract

We report the theoretical prediction of two high-performing hydride superconductors BaSiH ₈ and SrSiH ₈. They are thermodynamically stable above pressures of 130 and 174 GPa, respectively, and metastable below that. Employing anharmonic phonon calculations, we determine the minimum pressures of dynamical stability to be around 3 GPa for BaSiH ₈ and 27 GPa for SrSiH ₈, and using the fully anisotropic Migdal-Eliashberg theory, we predict T _c’s around 71 and 126 K, respectively. We also introduce a method to estimate the lowest pressure of synthesis, based on the calculation of the enthalpy barriers protecting the BaSiH ₈Fm3 ¯ m structure from decomposition at various pressures. This kinetic pressure threshold is sensibly higher than the one based on dynamic stability, but gives a much more rigorous limit for synthesizability.

Original language	English
Number of pages	8
Journal	npj Computational Materials
Volume	8
Issue number	1
Early online date	25 May 2022
DOIs	https://doi.org/10.1038/s41524-022-00801-y
Publication status	Published - Dec 2022

Keywords

cond-mat.supr-con
cond-mat.mtrl-sci
superconductivity
hydrides
ab initio materials design
electron-phonon interaction
phonon anharmonicity
nudged elastic band method

ASJC Scopus subject areas

Mechanics of Materials
Materials Science(all)
Computer Science Applications
Modelling and Simulation

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10.1038/s41524-022-00801-yLicence: CC BY 4.0

Cite this

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title = "In-silico synthesis of lowest-pressure high-Tc ternary superhydrides",

abstract = "We report the theoretical prediction of two high-performing hydride superconductors BaSiH 8 and SrSiH 8. They are thermodynamically stable above pressures of 130 and 174 GPa, respectively, and metastable below that. Employing anharmonic phonon calculations, we determine the minimum pressures of dynamical stability to be around 3 GPa for BaSiH 8 and 27 GPa for SrSiH 8, and using the fully anisotropic Migdal-Eliashberg theory, we predict T c{\textquoteright}s around 71 and 126 K, respectively. We also introduce a method to estimate the lowest pressure of synthesis, based on the calculation of the enthalpy barriers protecting the BaSiH 8Fm3 ¯ m structure from decomposition at various pressures. This kinetic pressure threshold is sensibly higher than the one based on dynamic stability, but gives a much more rigorous limit for synthesizability.",

keywords = "cond-mat.supr-con, cond-mat.mtrl-sci, superconductivity, hydrides, ab initio materials design, electron-phonon interaction, phonon anharmonicity, nudged elastic band method",

author = "Roman Lucrezi and Cataldo, {Simone Di} and Linden, {Wolfgang von der} and Lilia Boeri and Christoph Heil",

note = "8 pages, 6 figures",

year = "2022",

month = dec,

doi = "10.1038/s41524-022-00801-y",

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T1 - In-silico synthesis of lowest-pressure high-Tc ternary superhydrides

AU - Lucrezi, Roman

AU - Cataldo, Simone Di

AU - Linden, Wolfgang von der

AU - Boeri, Lilia

AU - Heil, Christoph

N1 - 8 pages, 6 figures

PY - 2022/12

Y1 - 2022/12

N2 - We report the theoretical prediction of two high-performing hydride superconductors BaSiH 8 and SrSiH 8. They are thermodynamically stable above pressures of 130 and 174 GPa, respectively, and metastable below that. Employing anharmonic phonon calculations, we determine the minimum pressures of dynamical stability to be around 3 GPa for BaSiH 8 and 27 GPa for SrSiH 8, and using the fully anisotropic Migdal-Eliashberg theory, we predict T c’s around 71 and 126 K, respectively. We also introduce a method to estimate the lowest pressure of synthesis, based on the calculation of the enthalpy barriers protecting the BaSiH 8Fm3 ¯ m structure from decomposition at various pressures. This kinetic pressure threshold is sensibly higher than the one based on dynamic stability, but gives a much more rigorous limit for synthesizability.

AB - We report the theoretical prediction of two high-performing hydride superconductors BaSiH 8 and SrSiH 8. They are thermodynamically stable above pressures of 130 and 174 GPa, respectively, and metastable below that. Employing anharmonic phonon calculations, we determine the minimum pressures of dynamical stability to be around 3 GPa for BaSiH 8 and 27 GPa for SrSiH 8, and using the fully anisotropic Migdal-Eliashberg theory, we predict T c’s around 71 and 126 K, respectively. We also introduce a method to estimate the lowest pressure of synthesis, based on the calculation of the enthalpy barriers protecting the BaSiH 8Fm3 ¯ m structure from decomposition at various pressures. This kinetic pressure threshold is sensibly higher than the one based on dynamic stability, but gives a much more rigorous limit for synthesizability.

KW - cond-mat.supr-con

KW - cond-mat.mtrl-sci

KW - superconductivity

KW - hydrides

KW - ab initio materials design

KW - electron-phonon interaction

KW - phonon anharmonicity

KW - nudged elastic band method

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U2 - 10.1038/s41524-022-00801-y

DO - 10.1038/s41524-022-00801-y

M3 - Article

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JO - npj Computational Materials

JF - npj Computational Materials

IS - 1

ER -

In-silico synthesis of lowest-pressure high-Tc ternary superhydrides

Abstract

Keywords

ASJC Scopus subject areas

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