Perovskites have garnered significant attention in recent years. However, the presence of La atoms at the B-site in ABX_(3) structures has not yet been observed. Under high pressure, perovskites exhibit unexpected pha...Perovskites have garnered significant attention in recent years. However, the presence of La atoms at the B-site in ABX_(3) structures has not yet been observed. Under high pressure, perovskites exhibit unexpected phase transitions. In this study, we report the discovery of SbLaO_(3) under ambient pressure, with a space group of R3m. Mechanical property calculations indicate that it is a brittle material, and it possesses a band gap of 4.0266 e V, classifying it as an insulator.We also investigate the phase at 300 GPa, where the space group shifts to P2_(1/m). Additionally, the P2_(1/m) phase of LaInO_(3) under 300 GPa is explored. Ab initio molecular dynamics calculations reveal that the melting point of SbLaO_(3) is exceptionally high. The inclusion of Sb alters the electronic structure compared with LaInO_(3), and the Vickers hardness(H_(v)) is estimated to reach 20.97 GPa. This research provides insights into the phase transitions of perovskites under high pressure.展开更多
Recently,a breakthrough in the high-pressure synthesis of sp^(3)-bonded clathrate-like R-3m-L_(a)B_(8)featuring Latrapped B_(26)cages was achieved.Although the superconducting critical temperature(T_(c))and Vickers ha...Recently,a breakthrough in the high-pressure synthesis of sp^(3)-bonded clathrate-like R-3m-L_(a)B_(8)featuring Latrapped B_(26)cages was achieved.Although the superconducting critical temperature(T_(c))and Vickers hardness(H_(v))of L_(a)B_(8)were estimated,the anisotropic superconductivity and superconducting gap nature remain unclear.The stability of pure B_(26)cages under ambient conditions is of interest for exploring the B_(26)hardness and the role of La atoms in the L_(a)B_(8)hardness.By resolving the Allen–Dynes modified Mc Millan equation and the anisotropic Eliashberg equations,it was found that L_(a)B_(8)exhibits anisotropic single-gap superconductivity with T_(c)=19.0~26.5 K,and the superconducting gap anisotropic ratio reaches 48.50%at 5 K.Most significantly,our work fundamentally validated the coupling of B-2p orbitals with the optical double-degenerate E_(g)phonon modes and A_(g)phonon mode from a novel perspective.The H_(v)of B_(26)cages was determined to be 18.6 GPa,which is lower than that of La-trapped B_(26)cages(i.e.,L_(a)B_(8)),indicating that La acts as a hardness enhancer for L_(a)B_(8).展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 11904067)。
文摘Perovskites have garnered significant attention in recent years. However, the presence of La atoms at the B-site in ABX_(3) structures has not yet been observed. Under high pressure, perovskites exhibit unexpected phase transitions. In this study, we report the discovery of SbLaO_(3) under ambient pressure, with a space group of R3m. Mechanical property calculations indicate that it is a brittle material, and it possesses a band gap of 4.0266 e V, classifying it as an insulator.We also investigate the phase at 300 GPa, where the space group shifts to P2_(1/m). Additionally, the P2_(1/m) phase of LaInO_(3) under 300 GPa is explored. Ab initio molecular dynamics calculations reveal that the melting point of SbLaO_(3) is exceptionally high. The inclusion of Sb alters the electronic structure compared with LaInO_(3), and the Vickers hardness(H_(v)) is estimated to reach 20.97 GPa. This research provides insights into the phase transitions of perovskites under high pressure.
基金supported by the National Natural Science Foundation of China(Grant Nos.11904067,12122405,52072188,1227416951632002)。
文摘Recently,a breakthrough in the high-pressure synthesis of sp^(3)-bonded clathrate-like R-3m-L_(a)B_(8)featuring Latrapped B_(26)cages was achieved.Although the superconducting critical temperature(T_(c))and Vickers hardness(H_(v))of L_(a)B_(8)were estimated,the anisotropic superconductivity and superconducting gap nature remain unclear.The stability of pure B_(26)cages under ambient conditions is of interest for exploring the B_(26)hardness and the role of La atoms in the L_(a)B_(8)hardness.By resolving the Allen–Dynes modified Mc Millan equation and the anisotropic Eliashberg equations,it was found that L_(a)B_(8)exhibits anisotropic single-gap superconductivity with T_(c)=19.0~26.5 K,and the superconducting gap anisotropic ratio reaches 48.50%at 5 K.Most significantly,our work fundamentally validated the coupling of B-2p orbitals with the optical double-degenerate E_(g)phonon modes and A_(g)phonon mode from a novel perspective.The H_(v)of B_(26)cages was determined to be 18.6 GPa,which is lower than that of La-trapped B_(26)cages(i.e.,L_(a)B_(8)),indicating that La acts as a hardness enhancer for L_(a)B_(8).
