Design of high-temperature superconductors at moderate pressures by alloying AlH<sub>3</sub> or GaH<sub>3</sub>

Xiaowei Liang; Xudong Wei; Eva Zurek; Aitor Bergara; Peifang Li; Guoying Gao; Yongjun Tian

doi:10.1063/5.0159590

Matter and Radiation at Extremes, Volume. 9, Issue 1, 018401(2024)

Design of high-temperature superconductors at moderate pressures by alloying AlH₃ or GaH₃

Xiaowei Liang^1,2, Xudong Wei¹, Eva Zurek³, Aitor Bergara^4,5,6, Peifang Li⁷, Guoying Gao^1、a), and Yongjun Tian¹

¹Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

²School of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450001, China

³Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA

⁴Physics Department and EHU Quantum Center, University of the Basque Country, UPV/EHU, 48080 Bilbao, Spain

⁵Donostia International Physics Center (DIPC), 20018 Donostia, Spain

⁶Centro de Física de Materiales CFM, Centro Mixto CSIC-UPV/EHU, 20018 Donostia, Spain

⁷Extreme Conditions Physics Research Team, College of Physics and Electronic Information, Inner Mongolia Minzu University, Tongliao 028043, China

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Fig. 1. (a) Crystal structure of the A15-type ternary hydrides. Orange, magenta, and green balls represent A (Al or Ga), M (a group ⅢB or ⅣB metal), and H atoms, respectively. (b) Elements considered for the ternary hydrides. (c) Thermodynamic and (d) dynamical stability phase diagrams of the Pm3̄ hydrides with pressure.

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Fig. 2. Relative enthalpy curves of predicted structures for (a) AlZrH₆, (b) AlHfH₆, (c) GaScH₆, (d) GaTiH₆, (e) GaZrH₆, and (f) GaHfH₆ with respect to AH₃ (A = Al and Ga) and MH₃ (M = Sc, Ti, Zr, and Hf) under pressure. The insets show the relative enthalpies with ZPE taken into account. The following structures for the elemental solids and binary hydrides were used for the ΔH calculations: P6₃/m, C2/c, and Cmca for H₂; Fm3̄m and P6₃/mmc for Al; Fm3̄m for Ga; R3̄c, Pnma, and Pm3̄n for AlH₃; P2₁/m and Pm3̄n for GaH₃; Pm3̄n and R3̄c for ZrH₃; I4̄3d for Zr₄H₁₅; Cmc2₁ and I4/mmm for ZrH₆; Pm3̄n for HfH₃; I4̄3d for Hf₄H₁₅; Cmc2₁ for HfH₆; Fm3̄m for ScH₃; Cmcm, P6₃/mmc, and Im3̄m for ScH₆; Fm3̄m for TiH₃; I4̄ for Ti₅H₁₄; Fddd for TiH₄.

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Fig. 3. Calculated band structures and electronic DOS of Pm3̄ ternary hydrides at different pressures.

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Fig. 4. Calculated phonon dispersion curves (the area of the red circles is proportional to the EPC strength), projected phonon density of states (PDOS), Eliashberg phonon spectral function α²F(ω)/ω, and its integral λ(ω) for (a) Pm3̄ AlHfH₆ at 10 GPa, (b) Pm3̄ GaScH₆ at 100 GPa, and (c) Pm3̄ GaZrH₆ at 10 GPa.

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Fig. 5. Estimated T_c of the predicted A15 AMH₆ using the Allen–Dynes modified McMillan equation and those of the already known A(M)H₃ compounds extracted from the literature.^{38–40,43–45}

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Table 1. Calculated values of the EPC parameter λ, phonon frequency logarithmic average ω_log, critical temperature T_c (μ* = 0.1–0.13) using the Allen–Dynes modified McMillan equation without and with strong-coupling and shape corrections for Pm $\bar{3}$ ternary hydrides.

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Table 1. Calculated values of the EPC parameter λ, phonon frequency logarithmic average ω_log, critical temperature T_c (μ* = 0.1–0.13) using the Allen–Dynes modified McMillan equation without and with strong-coupling and shape corrections for Pm $\bar{3}$ ternary hydrides.

Phase	Pressure (GPa)	λ	ω_log	T_c (K), μ* = 0.1–0.13	T_c (K) with f₁ and f₂, μ* = 0.1–0.13
AlTiH₆	20	1.15	423	32–36
AlZrH₆	20	1.72	494	59–64	68–75
	30	1.18	667	52–59
AlHfH₆	10	2.18	397	57–60	70–76
	20	1.28	596	52–58
GaScH₆	100	1.56	641	69–76	79–88
	120	1.09	890	71–62
GaTiH₆	35	1.17	448	34–39
	100	0.68	887	29–22
GaZrH₆	10	1.80	438	54–58	63–70
	80	0.81	898	43–35
GaHfH₆	10	1.42	454	45–49
	86	0.74	802	32–25

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Xiaowei Liang, Xudong Wei, Eva Zurek, Aitor Bergara, Peifang Li, Guoying Gao, Yongjun Tian. Design of high-temperature superconductors at moderate pressures by alloying AlH₃ or GaH₃[J]. Matter and Radiation at Extremes, 2024, 9(1): 018401

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Paper Information

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Received: May. 25, 2023

Accepted: Oct. 26, 2023

Published Online: Mar. 27, 2024

The Author Email: Guoying Gao (gaoguoying@ysu.edu.cn)

DOI:10.1063/5.0159590

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Table 1. Calculated values of the EPC parameter λ, phonon frequency logarithmic average ωlog, critical temperature Tc (μ* = 0.1–0.13) using the Allen–Dynes modified McMillan equation without and with strong-coupling and shape corrections for Pm3̄ ternary hydrides.

Table 1. Calculated values of the EPC parameter λ, phonon frequency logarithmic average ωlog, critical temperature Tc (μ* = 0.1–0.13) using the Allen–Dynes modified McMillan equation without and with strong-coupling and shape corrections for Pm3̄ ternary hydrides.

Table 1. Calculated values of the EPC parameter λ, phonon frequency logarithmic average ω_log, critical temperature T_c (μ* = 0.1–0.13) using the Allen–Dynes modified McMillan equation without and with strong-coupling and shape corrections for Pm $\bar{3}$ ternary hydrides.

Table 1. Calculated values of the EPC parameter λ, phonon frequency logarithmic average ω_log, critical temperature T_c (μ* = 0.1–0.13) using the Allen–Dynes modified McMillan equation without and with strong-coupling and shape corrections for Pm $\bar{3}$ ternary hydrides.