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《Chinese Journal of Low Temperature Physics》 2017-04
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Structural and Electronic Properties of the Nonconventional Superconductors PuRhGa_5 from First Principle

LIU Tao;YANG Ziyi;ZHOU Hongwu;NING Jianghua;GAO Tao;School of Electronic and Communication Engineering,Guiyang University;Institute of Atomic and Molecular Physics,Sichuan University;  
We investigate the lattice parameters,atom positions,and electronic structure of the Pu-based superconductor PuRhGa_5 by employing the local spin density approximation(LSDA:Local spin density approximation)and the LSDA + U method based on the density functional theory.The local spin density approximation + U formalism have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5 fand Rh 4 delectrons.The on-site coulomb repulsion U and Hund's exchange J lead to change in the electronic structure,particularly near the Fermi energy,and to a better agreement between the calculated and experimental data.The results of our calculations show a more localized character of the Pu 5 felectrons in the PuRhGa_5.The paramagnetic and ferromagnetic states of PuRhGa_5 are compared,which shows that Pu-5 fhas obvious spin polarization and strong spin orbit coupling effect.In the meanwhile,the steep drop of Pu-5 felectrons at the Fermi level and the characteristic of strong localization may be the important reason for the low critical transition temperature Tcof PuRhGa_5.In addition,the localized features and coupling effects of the two sides of the Fermi level may be the key to the superconductivity of PuRhGa_5.
【Fund】: 贵州省联合基金项目(批准号:黔科合LH字[2014]7196号)资助的课题~~
【CateGory Index】: O511.3
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