高压物理学报2024，Vol.38Issue(2)：70-76,7.DOI:10.11858/gywlxb.20230765
压力下超导RbBSi化合物的预测
Prediction of Superconducting RbBSi Compounds under Pressure
摘要
Abstract
In this work,we have performed extensive swarm-intelligence structures searching simulations on the RbBSi compounds within the pressure range from 0 to 100 GPa.We have proposed three different phases of RbBSi,of which the stability,the electronic structure and the potential superconductivity were calculated by first-principles calculations.All predicted phases are thermodynamically and dynamically stable within the studied pressure range.The bands of the three phases crossing the Fermi level indicate the structures are all metallic.In addition,P4/nmm-RbBSi is a superconductor with Tc of 14.4 K at ambient pressure.This work extends the understanding and potential application of alkali metal boron-silicide compounds in the field of superconductor.关键词
第一性原理计算/高压/碱金属硼硅化物/晶体结构预测Key words
first-principles calculations/high-pressure/alkali-metal boron-silicide/crystal structure prediction分类
数理科学引用本文复制引用
刘金禹,崔湘粤,刘爱玲,程潇冉,王星宇,王雨佳,张淼..压力下超导RbBSi化合物的预测[J].高压物理学报,2024,38(2):70-76,7.基金项目
Jilin Provincial Science and Technology Development Joint Fund Project(YDZJ202201ZYTS581) （YDZJ202201ZYTS581）
Scientific and Technological Research Project of Jilin Province Education Department(Grant No.JJKH20240077KJ) （Grant No.JJKH20240077KJ）
