摘要
We design two new layered indium halide compounds LaOInF_(2)and LaOInCl_(2)by means of first-principles calculations and evolutionary crystal structure prediction.We find both compounds crystallize in a tetragonal structure with P4/nmm space group and have indirect band gaps of 2.58 eV and 3.21 eV,respectively.By substituting O with F,both of them become metallic and superconducting at low temperature.The F-doping leads to strong electron-phonon coupling in the low-energy acoustic phonon modes which is mainly responsible for the induced superconductivity.The total electron-phonon coupling strength are 1.86 and 1.48,while the superconducting transition temperature(T_(c))are about 7.2 K and 6.5 K with 10%and 5%F doping for LaOInF_(2)and LaOInCl_(2),respectively.
作者
Zhi-Hong Yuan
Jing-Jing Meng
Rui Liu
Peng-Yu Zheng
Zhi-Ping Yin
袁志红;孟静静;刘瑞;郑鹏宇;殷志平(School of Physics&Astronomy and Center for Advanced Quantum Studies,Beijing Normal University,Beijing 100875,China;School of Physics and Information Engineering,Shanxi Normal University,Taiyuan 030031,China;Key Laboratory of Multiscale Spin Physics(Ministry of Education),Beijing Normal University,Beijing 100875,China)
基金
supported by the Fundamental Research Funds for the Central Universities(Grant No.2243300003)
the National Natural Science Foundation of China(Grant No.12074041)
the Fundamental Research Program of Shanxi Province,China(Grant No.202203021222228).The calculations were carried out with high performance computing cluster of Beijing Normal University in Zhuhai.
