Designing ternary superconducting hydrides with A15-type structure at moderate pressures

Wei，Xudong1; Hao，Xiaokuan1; Bergara，Aitor2,3,4; Zurek，Eva5; Liang，Xiaowei1,6; Wang，Linyan1; Song，Xiaoxu1; Li，Peifang7; Wang，Lin1; Gao，Guoying1; Tian，Yongjun1

2023-05-01

10.1016/j.mtphys.2023.101086

Materials Today Physics   影响因子和分区

2542-5293

2542-5293

Ever since hydrogen-based superconductors have been actively considered as candidates for room-temperature superconductors, binary hydrides have been almost completely explored theoretically. Now researchers are turning their interest to ternary hydrides. However, the enormous compositional and structural possibilities in the ternary hydride space limit the search efficiency. Here, using an advanced crystal structure search method combined with first-principles calculations, a series of ternary hydrides AXH (MgPH, MgAsH, CaSbH, CaSnH, NaSbH and ScSiH) with the A15-type structure are predicted to be stable at around one million atmospheres. Among them, CaSnH presents the lowest thermodynamically stable pressure of 110 GPa. CaSbH, CaSnH and ScSiH may be dynamically stable down to 41 (70), 71 (90) and 86 (70) GPa, respectively, without (with) anharmonic effects and temperature effects. Hydrogen atoms in these A15-type structures are found to form weak covalent bonds to X atoms. More interestingly, we find that ternary hydrides with the AXH stoichiometry may assume the A15-type structure under pressure when the sum of the chemical valences of the two non-hydrogen atoms is six or seven. Based on electron-phonon coupling (EPC) calculations, all these ternary hydrides are estimated to be superconductors. CaSbH, CaSnH and ScSiH have superconducting transition temperatures (Ts) of 65, 53 and 116 K at 45, 75 and 90 GPa, respectively, while MgPH has the highest T of 148 K at 135 GPa. Our study will provide guidance for designing high T ternary hydrides near ambient pressures.

A15-type structure Electron-phonon coupling Low pressures Superconductivity Ternary hydrides

SCI ; EI

英语

其他

National Natural Science Foundation of China[11964026];National Natural Science Foundation of China[2018YFA0703400];National Natural Science Foundation of China[2022YFA1402300];National Natural Science Foundation of China[52022089];National Natural Science Foundation of China[52090020];National Natural Science Foundation of China[52288102];Euskal Herriko Unibertsitatea[DMR-2136038];Ministerio de Ciencia e Innovación[FIS2019-105488GB-I00];Euskal Herriko Unibertsitatea[IT1707-22];

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Applied

WOS:000987786300001

ELSEVIER

20231613939167

Atoms ; Boron compounds ; Electron correlations ; Electron-phonon interactions ; Hydrides ; Hydrogen ; Hydrogen bonds ; Magnesium compounds ; Sodium compounds ; Superconducting transition temperature

Electricity: Basic Concepts and Phenomena:701.1 ; Superconducting Materials:708.3 ; Physical Chemistry:801.4 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Solid State Physics:933

2-s2.0-85152626447

Scopus

1.Center for High Pressure Science (CHiPS),State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao,Hebei,066004,China
2.Physics Department and EHU Quantum Center,University of the Basque Country,UPV/EHU,Bilbao,48080,Spain
3.Donostia International Physics Center (DIPC),Donostia,20018,Spain
4.Centro de Física de Materiales CFM,Centro Mixto CSIC-UPV/EHU,Donostia,20018,Spain
5.Department of Chemistry,State University of New York at Buffalo,Buffalo,14260-3000,United States
6.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
7.Extreme Conditions Physics Research Team,College of Mathematics and Physics,Inner Mongolia Minzu University,Tongliao,028043,China

Wei，Xudong,Hao，Xiaokuan,Bergara，Aitor,et al. Designing ternary superconducting hydrides with A15-type structure at moderate pressures[J]. Materials Today Physics,2023,34.

Wei，Xudong.,Hao，Xiaokuan.,Bergara，Aitor.,Zurek，Eva.,Liang，Xiaowei.,...&Tian，Yongjun.(2023).Designing ternary superconducting hydrides with A15-type structure at moderate pressures.Materials Today Physics,34.

Wei，Xudong,et al."Designing ternary superconducting hydrides with A15-type structure at moderate pressures".Materials Today Physics 34(2023).