Novel high-temperature-resistant material SbLaO_(3) with superior hardness under high pressure  

作　　者：Haoqi Chen Haowen Jiang Xuehui Jiang Jialin Wang Chengyao Zhang Defang Duan Jing Dong Yanbin Ma 陈浩琦;姜皓文;姜雪辉;王佳琳;张铖瑶;段德芳;董晶;马艳斌

机构地区：[1]School of Science,Harbin University of Science and Technology,Harbin 150080,China [2]College of Physics,Jilin University,Changchun 130012,China [3]School of Public Health,Mudanjiang Medical University,Mudanjiang 157011,China

出　　处：《Chinese Physics B》2025年第2期74-80,共7页中国物理B(英文版)

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 11904067)。

摘　　要：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.

关 键 词：high pressure molecular dynamics phase transition 

分 类 号：TG1[金属学及工艺—金属学]