Lihui Zhan, Wenhao Fan, Junyi Miao, Shi He, Qingzhuo Duan, Xilong Dou, Cheng Lu
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引用次数: 0
Abstract
The recent revelation of elemental scandium exhibiting a remarkably high superconducting critical temperature (Tc) of 36 K under 260 GPa [J. Ying et al., Phys. Rev. Lett., 2023, 130, 256002] has sparked considerable scientific intrigue and attention. In distinction to this exciting study, we focus on the superconductivity of thorium (Th) under high pressure and explore its underlying modulation mechanism. Based on the CALYPSO structure search method and first-principles calculations, we have conducted comprehensively a theoretical study on the structural evolution and superconductivity of Th under high pressure, up to 300 GPa. Two novel structures of Th, Fmmm and Immm phases, are uncovered. Our results indicate that the superconductivity of the face-centered cubic (fcc) phase of Th at ambient pressure is just 2.7 K and the Tc gradually decreases with the increase of the pressure. We propose an effective way to enhance the superconductivity of Th, which is the extrinsic doping of light elements without changing the fcc framework. Most importantly, the superconductivity of ThB is enhanced to 12.4 K under ambient pressure, five times higher than that of the Th metal. The present findings establish a good paradigm to regulate the superconductivity of metallic Th under ambient pressure and offer insights into the structures and superconductivity mechanisms of Th based compounds.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.