Effect of doping on the phase stability and superconductivity in LaH10

Wu, Zepeng; Sun, Yang; Durajski, Artur P.; Zheng, Feng; Antropov, Vladimir; Ho, Kai-Ming; Wu, Shunqing

doi:10.1103/physrevmaterials.7.l101801

Title: Effect of doping on the phase stability and superconductivity in LaH₁₀

Journal Article · Fri Oct 27 00:00:00 EDT 2023 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.7.l101801· OSTI ID:2216908

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Xiamen University (China)
Częstochowa University of Technology (Poland)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States)

Here, we present a computational investigation into the effects of chemical doping with 15 different elements on phase stability and superconductivity in the LaH₁₀ structure. Most doping elements were found to induce softening of phonon modes, enhancing electron-phonon coupling and improving critical superconducting temperature while weakening dynamical stability. Unlike these dopants, Ce was found to extend the range of dynamical stability for LaH₁₀ by eliminating the Van Hove singularity near the Fermi level. The doped compound, La_0.75Ce_0.25H₁₀, maintains high-temperature superconductivity. We also demonstrate that different Ce doping configurations in the LaH₁₀ structure have a minimal effect on energetic stability and electron-phonon coupling strength. Our findings suggest that Ce is a promising dopant to stabilize LaH₁₀ at lower pressures while preserving its high-temperature superconductivity.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 2216908

Report Number(s):: IS-J-11,186

Journal Information:: Physical Review Materials, Vol. 7, Issue 10; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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SUPERCONDUCTIVITY AND SUPERFLUIDITY
doping effects
superconductivity
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density functional theory

Title: Effect of doping on the phase stability and superconductivity in LaH10

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Title: Effect of doping on the phase stability and superconductivity in LaH₁₀