부산대학교 도서관

A density functional study with a GGA-PBE exchange-correlation scheme has been carried out to predict the structural, elastic, and electronic properties of the newly discovered lithium silicide superconductor, LiPtSi, for the first time. All the theoretical results are compared with those found recently for isostructural LiIrSi. This study sheds light on the important effect of replacement of the transition metal element Ir with Pt, on different mechanical, electronic, and superconducting properties. The role of spin-orbit coupling on the electronic band structure is found to be insignificant for LiPtSi. The difference in superconducting transition temperatures of LiPtSi and LiIrSi arises primarily due to the difference in electronic energy density of states at the Fermi level. Somewhat reduced Debye temperature in LiPtSi plays a minor role. We have discussed the implications of the theoretical findings in details in this paper. [ABSTRACT FROM AUTHOR]