The Mott to Kondo transition in diluted Kondo superlattices

Lee, Hovan; Plekhanov, Evgeny; Blackbourn, David; Acharya, Swagata; Weber, Cédric

doi:10.1038/s42005-019-0146-4

Cited by 14 publications

(8 citation statements)

References 51 publications

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“…Inter-operability between QE and CASTEP is achieved via format conversion of input files, pseudo-potentials and k-point grids. Core libraries are used to provide the many-body corrections, via the DMFT quantum embedding, which in turns provides corrected forces [19] and total energies [21,26].…”

Section: Methodsmentioning

confidence: 99%

Computational Materials Discovery for Lanthanide Hydrides at high pressure: predicting High Temperature superconductivity

Plekhanov¹,

Zhao²,

Macheda³

et al. 2021

Preprint

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Hydrogen-rich superhydrides are believed to be very promising high-Tc superconductors, with experimentally observed critical temperatures near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g. LaH10 at 170 GPa and CeH9 at 150 GPa. With the motivation of discovering new hydrogen-rich high-Tc superconductors at lowest possible pressure, quantitative theoretical predictions are needed. In these promising compounds, superconductivity is mediated by the highly energetic lattice vibrations associated with hydrogen and their interplay with the electronic structure, requiring fine descriptions of the electronic properties, notoriously challenging for correlated f systems. In this work, we propose a first-principles calculation platform with the inclusion of many-body corrections to evaluate the detailed physical properties of the Ce-H system and to understand the structure, stability and superconductivity of CeH9 at high pressure. We report how the prediction of Tc is affected by the hierarchy of many-body corrections, and obtain a compelling increase of Tc at the highest level of theory, which goes in the direction of experimental observations. Our findings shed a significant light on the search for superhydrides in close similarity with atomic hydrogen within a feasible pressure range. We provide a practical platform to further investigate and understand conventional superconductivity in hydrogen rich superhydrides.

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Section: Methodsmentioning

confidence: 99%

Computational Materials Discovery for Lanthanide Hydrides at high pressure: predicting High Temperature superconductivity

Plekhanov¹,

Zhao²,

Macheda³

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

show abstract

“…Inter-operability between Quantum Espresso (QE) [24,25] was accomplished through input file format conversion, pseudopotentials, and k-point grids. The many-body corrections were provided by core libraries via the DMFT quantum embedding, which resulted in corrected forces [22] and total free energies [26,27]. The underlying structure relaxations were carried out using the QE and CASTEP packages in the framework of DFT and using the Perdew-Burke-Ernzerhof generalised gradient approximation (PBE-GGA) [28,29].…”

Section: Methodsmentioning

confidence: 99%

High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures

et al. 2022

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Hydrogen-rich superhydrides are promising high-Tc superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g., LaH10 at 170 GPa and CeH9 at 150 GPa. Superconductivity is believed to be closely related to the high vibrational modes of the bound hydrogen ions. Here, we studied the limit of extreme pressures (above 200 GPa) where lanthanide hydrides with large hydrogen content have been reported. We focused on LaH16 and CeH16, two prototype candidates for achieving a large electronic contribution from hydrogen in the electron–phonon coupling. In this work, we propose a first-principles calculation platform with the inclusion of many-body corrections to evaluate the detailed physical properties of the Ce–H and La–H systems and to understand the structure, stability, and superconductivity of these systems at ultra-high pressure. We provide a practical approach to further investigate conventional superconductivity in hydrogen-rich superhydrides. We report that density functional theory provides accurate structure and phonon frequencies, but many-body corrections lead to an increase of the critical temperature, which is associated with the spectral weight transfer of the f-states.

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“…We combined the use of QE and CASTEP [33,34] through input file format conversion, pseudopotentials and k-point grids. The many-body corrections are provided by core libraries via the DMFT quantum embedding, which results in total free energies, electronic densities and Kohn-Sham levels occupancies [9,35].…”

Section: Methodsmentioning

confidence: 99%

Exploring the Effect of the Number of Hydrogen Atoms on the Properties of Lanthanide Hydrides by DMFT

Yao¹,

Chachkarova²,

Plekhanov³

et al. 2022

Preprint

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Lanthanide hydrogen-rich materials have long been considered as one of the candidates with high-temperature superconducting properties in condensed matter physics, and have attracted great interest. Attempts to investigate the effects of different compositions of lanthanide hydrogen-rich materials are ongoing, with predictions and experimental studies in recent years having shown that substances such as LaH10, CeH9, and LaH16 exhibit extremely high superconducting temperatures between 150-250 GPa. In particular, researchers have noted that in those materials an increase in the f character at the Fermi level leads to an increase in the superconducting temperature. Here, we further elaborate on the effect of the ratios of lanthanide to hydrogen in these substances with the aim to bring more clarity to the study of superhydrides in these extreme cases by comparing a variety of lanthanide hydrogen-rich materials with different ratios using the DMFT method, and provide ideas for later structural predictions and material property studies.

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The Mott to Kondo transition in diluted Kondo superlattices

Cited by 14 publications

References 51 publications

Computational Materials Discovery for Lanthanide Hydrides at high pressure: predicting High Temperature superconductivity

Computational Materials Discovery for Lanthanide Hydrides at high pressure: predicting High Temperature superconductivity

High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures

Exploring the Effect of the Number of Hydrogen Atoms on the Properties of Lanthanide Hydrides by DMFT

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