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 str...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.展开更多
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.
文摘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.
