The Superconductivity in Fe-Based Family of Superconductors and Its Electronic Structure Analysis in Presence of Dopants Rh and Pd  

作　　者：Ronald Columbié-Leyva Alberto López-Vivas ] Ulises Miranda Ilya G. Kaplan Ronald Columbié-Leyva;Alberto López-Vivas;Ulises Miranda;Ilya G. Kaplan(Instituto de Investigación en Materiales, UNAM, CDMX, México;Baltic Scientific Instruments, Riga, Latvia)

机构地区：[1]Instituto de Investigación en Materiales, UNAM, CDMX, México [2]Baltic Scientific Instruments, Riga, Latvia

出　　处：《Journal of Quantum Information Science》2022年第4期111-124,共14页量子信息科学期刊（英文）

摘　　要：The discovered in 2008 Fe-based superconductors (SC) are a paramagnetic semimetal at ambient temperature and in some cases they become superconductor upon doping. In spite of so many years since its discovery it is still not known the mechanism that leads to superconductivity. The electronic structure study is used for determining key features of the SC mechanism in these materials. The calculations were performed using the modern suite of programs MOLPRO 2021. We performed quantum calculations of a cluster embedded in a background charge distribution that represents the infinite crystal. The Natural Population Analysis was used for determining the charge and spin distribution in the studied materials. As follows from our results, the possible mechanism for superconductivity corresponds to the RVB theory proposed by Anderson for high T_c superconductivity in cuprates.The discovered in 2008 Fe-based superconductors (SC) are a paramagnetic semimetal at ambient temperature and in some cases they become superconductor upon doping. In spite of so many years since its discovery it is still not known the mechanism that leads to superconductivity. The electronic structure study is used for determining key features of the SC mechanism in these materials. The calculations were performed using the modern suite of programs MOLPRO 2021. We performed quantum calculations of a cluster embedded in a background charge distribution that represents the infinite crystal. The Natural Population Analysis was used for determining the charge and spin distribution in the studied materials. As follows from our results, the possible mechanism for superconductivity corresponds to the RVB theory proposed by Anderson for high T_c superconductivity in cuprates.

关 键 词：Iron-Based High-T_c Superconductors SUPERCONDUCTIVITY Embeded Cluster Method Natural Bonding Orbitals Analysis 

分 类 号：TG1[金属学及工艺—金属学]