超导电性
亚稳态
氢
材料科学
化学计量学
电子
联轴节(管道)
物理
结晶学
原子物理学
凝聚态物理
物理化学
化学
核物理学
量子力学
冶金
作者
Kun Gao,Wenwen Cui,Ju Chen,Qinfang Wang,Jian Hao,Jingming Shi,Cailong Liu,Silvana Botti,Miguel A. L. Marques,Yinwei Li
出处
期刊:Physical review
日期:2021-12-27
卷期号:104 (21)
被引量:21
标识
DOI:10.1103/physrevb.104.214511
摘要
Compressing hydrogen-rich hydrides is an effective method to search for exotic properties such as high-${T}_{\text{c}}$ superconductivity. Here we show that high pressure and high temperature stabilize unique hydrogen tubes in hafnium hydrides. A combination of structural searches and first-principle calculations predict a metastable stochiometric ${\mathrm{HfH}}_{9}$ at 200 GPa. ${\mathrm{HfH}}_{9}$ is composed of H tubes intercalated within Hf-H framework, where two-thirds of the hydrogen atoms are arranged in a tubelike ${\mathrm{H}}_{12}$ structure located inside channels formed by the remainder ${\mathrm{HfH}}_{3}$. Each ${\mathrm{H}}_{12}$ tube gains 0.876 electrons from the ${\mathrm{HfH}}_{3}$ framework, indicating the ionic character of ${\mathrm{HfH}}_{9}$. Calculations show that ${\mathrm{HfH}}_{9}$ is a potential superconductor with an estimated ${T}_{\text{c}}$ of 110 K at 200 GPa, with the electron-phonon coupling arising mainly from the ${\mathrm{H}}_{12}$ tube and its interaction with the ${\mathrm{HfH}}_{3}$ framework. The current results suggest the existence of diverse hydrogen chemistries at high pressure that could be unravelled by future experimental studies.
科研通智能强力驱动
Strongly Powered by AbleSci AI