High Tc superconductivity in layered hydrides XH15 (X = Ca, Sr, Y, La) under high pressures

doi:10.1007/s11467-022-1182-1

Front. Phys.

2022, Vol. 17

Issue (6) : 63502 https://doi.org/10.1007/s11467-022-1182-1

RESEARCH ARTICLE

High T_c superconductivity in layered hydrides XH₁₅ (X = Ca, Sr, Y, La) under high pressures

Yue Chen¹, Zhengtao Liu¹, Ziyue Lin¹, Qiwen Jiang¹, Mingyang Du¹, Zihan Zhang¹, Hao Song¹, Hui Xie¹, Tian Cui^2,¹, Defang Duan¹(

)

¹. State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
². Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

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Abstract

The theoretical predictions and experimental synthesis of H₃S and LaH₁₀ superconductors with record high superconducting transition temperatures (T_c) have promoted the hydrogen-based superconducors to be a research hotspot in the field of solid-state physics. Here, we predict an unprecedented layered structure CaH₁₅, with high T_c of 189 K at 200 GPa using ab initio calculations. As concerns the novel structure, one layer is made of a hydrogen nonagon, the other layer consists of a Ca atom and six H₂ molecular units surrounding the Ca atom. This layered structure was also found in SrH₁₅, YH₁₅, and LaH₁₅ at high pressures, each materials exhibit high T_c especially YH₁₅ can reach above 200 K at 220 GPa. It represents the second class of layered superhydrides with high value of T_c after pentagraphene like HfH₁₀.

Keywords high pressure hydrides superconductivity ab initio calculation

Corresponding Author(s): Defang Duan

Issue Date: 08 July 2022

Cite this article:

Yue Chen,Zhengtao Liu,Ziyue Lin, et al. High T_c superconductivity in layered hydrides XH₁₅ (X = Ca, Sr, Y, La) under high pressures[J]. Front. Phys. , 2022, 17(6): 63502.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1182-1
https://academic.hep.com.cn/fop/EN/Y2022/V17/I6/63502

Fig.1 The convex hull of the Ca?H system relative to CaH₂ and H₂ at 100, 140, 200, and 300 GPa.

Fig.2 (a) The structural model of layered

P 6 ˉ 2 m

in CaH₁₅, where the layers are stacked in an ABAB fashion. The A layer contains nonagon hydrogen colored pink, the B layer contains six H₂ molecules and a calcium atom colored orange and blue, respectively. (b) Top view of crystal structure of

P 6 ˉ 2 m

phase. Electron localization function of

P 6 ˉ 2 m

-CaH₁₅ at 300 GPa of (c) nonagon planes and (d) six H₂ molecules planes.

Fig.3 Top view of (a) the hydrogen nonagon layer and (b) the H₂ molecular units layer. (c) The crystalline orbital Hamiltonian population (COHP) of different H?H bonds denoted as d1, d2, d3, d4 for

P 6 ˉ 2 m

-CaH₁₅ at 300 GPa.

Fig.4 Electronic density of states of CaH₁₅, SrH₁₅, YH₁₅, and LaH₁₅ at 300 GPa. The red and bule lines represent the contributions of H s-orbitals and p-orbitals to the electronic density of states, and the green, brown and purple lines represent the contributions from s, p, d orbitals of metal atoms, respectively.

Fig.5 The phonon band structure, PHDOS, EPC parameter λ, logarithmic average phonon frequency ω_log and Eliashberg spectral function

α 2 F (ω)

of (a) CaH₁₅, (b) SrH₁₅, (c) YH₁₅, (d) LaH₁₅ at 300 GPa. The size of the red solid dots on phonon dispersion curves signifies the contribution to electron?phonon coupling.

Fig.6 The calculated electron?phonon coupling parameter λ (top panel), logarithmic average phonon frequency ω_log (middle panel), and T_c with μ* = 0.1 (bottom panel) of XH₁₅ (X = Ca, Sr, Y, La) at different pressures.

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