A First-Principle Calculation and de Haas-van Alphen Effect Simulation in Superconductor LaNiC2.

In this article the electronic structure and de Haas-van Alphen effect of LaNiC₂ have been calculated by using the first-principle calculations. The antisymmetric spin-orbit coupling effect causes splitting estimated to be 62.9 and 27.5 meV in the two bands crossing the Fermi level. Regular translations between spin-up and spin-down states have been observed and calculated in discrete ranges of energy. Spin-orbit coupled Fermi surfaces are derived and the related de Hass-van Alphen effects have been simulated from the ELK-flapw calculations. The unusual disconnections in low-frequency area have been discussed in details. The Fermi surface topology of spin-up (<italic>l</italic> + 1/2) is very different from that of spin-down (<italic>l</italic> − 1/2) which is also evident by the proportions of electron-like bands. Finally the relationship between simulation results and Fermi surface details has been discussed. [ABSTRACT FROM AUTHOR]