Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures. Issue 69 (22nd October 2021)

• Record Type: Journal Article
• Authors: Zhao, Kaixuan; Yu, Hong; Yang, Qiuping; Li, Wenjing; Han, Fanjunjie; Liu, Hanyu; Zhang, Shoutao
• Is Part Of: Chemistry. Volume 27:Issue 69(2021)
• Page Start: 17420
• Page End: 17427
• Publication Date: 2021-10-22
• Subjects: electronic properties -- first principles -- superconductivity -- tetrahedron phosphorus -- yttrium phosphides; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.202103179
• Languages: English
• ISSNs: 0947-6539

Abstract

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., Y3 P, Y2 P, Y3 P2, Y2 P3, 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 ‐3 m 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 ‐3 m Y3 P possesses the highest superconducting critical temperature T c of 10.2 K among binary transition metal phosphides. Remarkably, the EPC of Pm ‐3 m Y3 P mainly arises from the contribution of low‐frequency soft phonon modes, whereas mid‐frequency phonon modes of Fd ‐3 m YP2 dominate. These results strengthen knowledge of metal phosphides and pave a way for seeking superconductive transition metal phosphides. Abstract : Herein, several unprecedented Y‐P compounds are predicted. Strikingly, vertex‐sharing P4 polyhedrons in Fd ‐3 m YP2 are firstly found in crystals. Importantly, Pm ‐3 m Y3 P sets a new record for superconductivity of binary transition‐metal phosphides.