压力下超导RbBSi化合物的预测OA北大核心CSTPCD
Prediction of Superconducting RbBSi Compounds under Pressure
对RbBSi化合物在 0～100 GPa压力范围内进行了广泛的群体智能结构搜索.提出了RbBSi的 3 种不同相,并通过第一性原理计算了其稳定性、电子结构和潜在的超导电性.在所研究的压力范围内,所有预测相在热力学和动力学上都是稳定的.3 个相的能带都穿过费米能级,表明结构具备金属性.此外,P4/nmm-RbBSi在常压下的超导转变温度为 14.4 K.这项工作加深了人们对碱金属硼硅化合物在超导体领域的理解,有望拓宽碱金属硼硅化合物在超导体领域的应用.
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.
刘金禹;崔湘粤;刘爱玲;程潇冉;王星宇;王雨佳;张淼
北华大学理学院物理系, 吉林 吉林 132013澳门大学应用物理与材料工程学院教育部联合重点实验室, 澳门 氹仔岛 999078
物理学
第一性原理计算高压碱金属硼硅化物晶体结构预测
first-principles calculationshigh-pressurealkali-metal boron-silicidecrystal structure prediction
《高压物理学报》 2024 (002)
70-76 / 7
Jilin Provincial Science and Technology Development Joint Fund Project(YDZJ202201ZYTS581);Scientific and Technological Research Project of Jilin Province Education Department(Grant No.JJKH20240077KJ)
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