Author(s): Qin, YQ (Qin, Yanqing); Song, JX (Song, Jiexi); Chen, XY (Chen, Xinyu); Shi, DW (Shi, Diwei); Yang, FQ (Yang, Fuqiang); Wang, YC (Wang, Yaocen); Yang, XG (Yang, Xiaoguang); Cao, CD (Cao, Chongde)

Source: COMPUTATIONAL MATERIALS SCIENCE Volume: 243  Article Number: 113127  

DOI: 10.1016/j.commatsci.2024.113127  Published Date: 2024 JUL  

Abstract: In this work, we carried out systematic calculations on the Th-B binary compounds at high pressure from evolutionary algorithm and density functional theory. We discovered two possible pressure -stabilized phases Th 2 B and Th 2 B 5 in the Th-B binary system. Additionally, we found two thermodynamically metastable phases ThB 5 and Th 2 B 13 with unusual geometric structures, which exhibit considerable superconducting transition temperatures 22 K and 33 K at high pressures, respectively. Furthermore, the discovery of Th 2 B 13 with a dumbbell -shaped truncated octahedral B atom cage structure, and ThB 5 with a B 20 -cage structure provides insights from the perspective of crystal geometry for the search of high temperature superconductors.