Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures |
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| Authors: | Kaixuan Zhao Hong Yu Qiuping Yang Wenjing Li Fanjunjie Han Prof Hanyu Liu Dr Shoutao Zhang |
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| Institution: | 1. Centre for Advanced Optoelectronic Functional Materials Research and, Key Laboratory for UV Light-Emitting Materials and, Technology of Ministry of Education, Northeast Normal University, Changchun, 130024 China;2. International Center for Computational Method & Software and, State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012 China |
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| Abstract: | Metal phosphides have triggered growing interest for their exotic structures and striking properties. Hence, within advanced structure search and first-principle calculations, several unprecedented Y?P compounds (e. g., Y3P, Y2P, Y3P2, Y2P3, YP2, and YP3) were identified under compression. Interestingly, as phosphorus content increases, P atoms exhibit diverse behaviors corresponding to standalone anion, dumbbell, zigzag chain, planar sheet, crossing chain-like network, buckled layer, three-dimensional framework, and wrinkled layer. Particularly, Fd-3m YP2 can be viewed as assemblage of diamond-like Y structure and rare vertex-sharing tetrahedral P4 units. Impressively, electron-phonon coupling (EPC) calculations elucidate that Pm-3m Y3P possesses the highest superconducting critical temperature Tc of 10.2 K among binary transition metal phosphides. Remarkably, the EPC of Pm-3m Y3P mainly arises from the contribution of low-frequency soft phonon modes, whereas mid-frequency phonon modes of Fd-3m YP2 dominate. These results strengthen knowledge of metal phosphides and pave a way for seeking superconductive transition metal phosphides. |
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| Keywords: | electronic properties first principles superconductivity tetrahedron phosphorus yttrium phosphides |
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