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• W3099649792 abstract "Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal structure prediction calculations based on first-principles method have been performed to find the stable crystal structure containing Be-B-Ta at ambient condition. The predicted five compounds BeB$_2$Ta, BeB$_3$Ta$_2$ (high-pressure phase), BeBTa, BeBTa$_2$, and Be$_2$B$_2$Ta have been found to be highly dense and very hard materials. All these compounds are metallic and spin-orbit coupling (SOC) effect is significant in them. Only two of them (BeB$_2$Ta and Be$_2$B$_2$Ta) have been found to be superconductors within Migdal-Eliashberg theory. The calculated critical temperature including SOC effect is 8 and 9 K for BeB$_2$Ta and Be$_2$B$_2$Ta, respectively. Because of their energetic and dynamic stability, these compounds might be favorable to synthesize in the laboratory." @default.
• W3099649792 created "2020-11-23" @default.
• W3099649792 creator A5015044637 @default.
• W3099649792 creator A5082469506 @default.
• W3099649792 date "2019-08-19" @default.
• W3099649792 modified "2023-09-23" @default.
• W3099649792 title "Prediction of the fundamental properties of novel Be-B-Ta-based ternary compounds from first-principles calculations" @default.
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• W3099649792 doi "https://doi.org/10.1103/physrevmaterials.3.084804" @default.
• W3099649792 hasPublicationYear "2019" @default.
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