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Effect of doping on the phase stability and superconductivity in LaH10

Zepeng Wu1, Yang Sun1,*, Artur P. Durajski2, Feng Zheng1, Vladimir Antropov3,4, Kai-Ming Ho4, and Shunqing Wu1,†

  • 1Department of Physics, Xiamen University, Xiamen 361005, China
  • 2Instiute of Physics, Częstochowa University of Technology, Ave. Armii Krajowei 19, 42-200 Częstochowa, Poland
  • 3Ames National Laboratory, Ames, Iowa 50011, USA
  • 4Department of Physics, Iowa State University, Ames, Iowa 50011, USA

  • *yangsun@xmu.edu.cn
  • †wsq@xmu.edu.cn

Phys. Rev. Materials 7, L101801 – Published 27 October, 2023

DOI: https://doi.org/10.1103/PhysRevMaterials.7.L101801

Abstract

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, La0.75Ce0.25H10, 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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