(La,Th)H10: Potential High-Tc (242 K) Superconductors Stabilized Thermodynamically below 200 GPa

Peng Song; Artur P. Durajski; Zhufeng Hou; Abdul Ghaffar; Rohit Dahule; Radosław Szczȩśniak; Kenta Hongo; Ryo Maezono

doi:10.1021/acs.jpcc.3c07213

(La,Th)H₁₀: Potential High-T_c (242 K) Superconductors Stabilized Thermodynamically below 200 GPa

Peng Song, Artur P. Durajski, Zhufeng Hou, Abdul Ghaffar, Rohit Dahule, Radosław Szczȩśniak, Kenta Hongo, Ryo Maezono

Materials Theory

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Abstract

The recent experimental discovery of high-pressure superconductivity in (La,Y)H₁₀, (La,Ce)H₉, (La,Ce)H₁₀, (Y,Ce)H₉, and (La,Nd)H₁₀ confirms that ternary rare-earth clathrate hydrides are promising candidates for high-temperature superconductors. This study theoretically demonstrates the ability of actinide-metal thorium (Th), rare-earth-metal lanthanum (La), and hydrogen to form stable ternary hydrides under 200 GPa. Using the evolutionary algorithm combined with the first-principles calculations and strong-coupling Eliashberg approach, we predicted the pressure-dependent ternary phase diagram of La_xTh_yH_z, particularly, the case of (La_1-xTh_x)H_n [or designated as (La,Th)H_n for simplicity]. Our calculations revealed that hydrogen-rich phases such as (La,Th)H₁₀ are thermodynamically stable below 200 GPa, with phase decomposition occurring in (La,Th)H₉ above 150 GPa. Moreover, the electron-phonon coupling (EPC) calculations show that the (La,Th)H₁₀ series could function as potential superconductors, of which I4/mmm-La₃ThH₄₀ (at 200 GPa) exhibited a large EPC constant of λ = 2.46 with the highest transition temperature (T_c) of 242 K.

Original language	English
Pages (from-to)	2656-2665
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	128
Issue number	6
DOIs	https://doi.org/10.1021/acs.jpcc.3c07213
State	Published - Feb 15 2024

Funding

The computations in this study have been performed using the facilities of Research Center for Advanced Computing Infrastructure (RCACI) at JAIST. P.S. is grateful for financial support from Grant-in-Aid for JSPS Research Fellow (JSPS KAKENHI Grant No. 22J10527). K.H. is grateful for financial support from MEXT-KAKENHI, Japan (JP19K05029, JP21K03400, JP23H04623, and JP22H02170), and the Air Force Office of Scientific Research, United States (Award No.: FA2386-22-1-4065). R.M. is grateful for financial support from MEXT-KAKENHI (22H05146, 21K03400, and 19H04692), from the Air Force Office of Scientific Research (AFOSR-AOARD/FA2386-17-1-4049; FA2386-19-1-4015), and from JSPS Bilateral Joint Projects (JPJSBP120197714). A.P.D. is grateful for financial support from the National Science Centre (Poland) through Project No. 2022/47/B/ST3/00622.

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title = "(La,Th)H10: Potential High-Tc (242 K) Superconductors Stabilized Thermodynamically below 200 GPa",

abstract = "The recent experimental discovery of high-pressure superconductivity in (La,Y)H10, (La,Ce)H9, (La,Ce)H10, (Y,Ce)H9, and (La,Nd)H10 confirms that ternary rare-earth clathrate hydrides are promising candidates for high-temperature superconductors. This study theoretically demonstrates the ability of actinide-metal thorium (Th), rare-earth-metal lanthanum (La), and hydrogen to form stable ternary hydrides under 200 GPa. Using the evolutionary algorithm combined with the first-principles calculations and strong-coupling Eliashberg approach, we predicted the pressure-dependent ternary phase diagram of LaxThyHz, particularly, the case of (La1-xThx)Hn [or designated as (La,Th)Hn for simplicity]. Our calculations revealed that hydrogen-rich phases such as (La,Th)H10 are thermodynamically stable below 200 GPa, with phase decomposition occurring in (La,Th)H9 above 150 GPa. Moreover, the electron-phonon coupling (EPC) calculations show that the (La,Th)H10 series could function as potential superconductors, of which I4/mmm-La3ThH40 (at 200 GPa) exhibited a large EPC constant of λ = 2.46 with the highest transition temperature (Tc) of 242 K.",

author = "Peng Song and Durajski, \{Artur P.\} and Zhufeng Hou and Abdul Ghaffar and Rohit Dahule and Rados{\l}aw Szczȩ{\'s}niak and Kenta Hongo and Ryo Maezono",

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T2 - Potential High-Tc (242 K) Superconductors Stabilized Thermodynamically below 200 GPa

AU - Song, Peng

AU - Durajski, Artur P.

AU - Hou, Zhufeng

AU - Ghaffar, Abdul

AU - Dahule, Rohit

AU - Szczȩśniak, Radosław

AU - Hongo, Kenta

AU - Maezono, Ryo

PY - 2024/2/15

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N2 - The recent experimental discovery of high-pressure superconductivity in (La,Y)H10, (La,Ce)H9, (La,Ce)H10, (Y,Ce)H9, and (La,Nd)H10 confirms that ternary rare-earth clathrate hydrides are promising candidates for high-temperature superconductors. This study theoretically demonstrates the ability of actinide-metal thorium (Th), rare-earth-metal lanthanum (La), and hydrogen to form stable ternary hydrides under 200 GPa. Using the evolutionary algorithm combined with the first-principles calculations and strong-coupling Eliashberg approach, we predicted the pressure-dependent ternary phase diagram of LaxThyHz, particularly, the case of (La1-xThx)Hn [or designated as (La,Th)Hn for simplicity]. Our calculations revealed that hydrogen-rich phases such as (La,Th)H10 are thermodynamically stable below 200 GPa, with phase decomposition occurring in (La,Th)H9 above 150 GPa. Moreover, the electron-phonon coupling (EPC) calculations show that the (La,Th)H10 series could function as potential superconductors, of which I4/mmm-La3ThH40 (at 200 GPa) exhibited a large EPC constant of λ = 2.46 with the highest transition temperature (Tc) of 242 K.

AB - The recent experimental discovery of high-pressure superconductivity in (La,Y)H10, (La,Ce)H9, (La,Ce)H10, (Y,Ce)H9, and (La,Nd)H10 confirms that ternary rare-earth clathrate hydrides are promising candidates for high-temperature superconductors. This study theoretically demonstrates the ability of actinide-metal thorium (Th), rare-earth-metal lanthanum (La), and hydrogen to form stable ternary hydrides under 200 GPa. Using the evolutionary algorithm combined with the first-principles calculations and strong-coupling Eliashberg approach, we predicted the pressure-dependent ternary phase diagram of LaxThyHz, particularly, the case of (La1-xThx)Hn [or designated as (La,Th)Hn for simplicity]. Our calculations revealed that hydrogen-rich phases such as (La,Th)H10 are thermodynamically stable below 200 GPa, with phase decomposition occurring in (La,Th)H9 above 150 GPa. Moreover, the electron-phonon coupling (EPC) calculations show that the (La,Th)H10 series could function as potential superconductors, of which I4/mmm-La3ThH40 (at 200 GPa) exhibited a large EPC constant of λ = 2.46 with the highest transition temperature (Tc) of 242 K.

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JF - Journal of Physical Chemistry C

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ER -

(La,Th)H₁₀: Potential High-T_c (242 K) Superconductors Stabilized Thermodynamically below 200 GPa

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