Electronic Band Calculation of LaTSb2 (T=Cu,Ag,Au)

AbstractThe series of compounds LaTSb2 (T=Cu,Ag,Au) show various electronic properties. In this paper we have calculated the electronic structure of LaTSb2 from first-principles. The obtained Fermi surfaces of LaAgSb2 show strong two-dimensionality, which well agrees with the results of de Haas - van Alphen experiment. On the other hand, one of the Fermi surface of LaCuSb2 show three-dimensionality. LaAuSb2 has the intermediate properties. These different Fermi surfaces may cause the occurrence of the charge density wave (CDW) in LaAgSb2 and LaAuSb2, and no occurrence of the CDW in LaCuSb2. The conduction electrons are mainly due to Sb-5p electrons, while La-d and T-d electrons also have considerable contribution. The calculated electronic specific heat coefficient well agrees with the experimental results. The energy dispersion curve shows some Dirac points in the case of scalar-relativistic calculation, but these Dirac points are disappeared when we take the spin-orbit interaction into account