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

Abstract

Abstract The series of compounds La T Sb 2 ( T =Cu,Ag,Au) show various electronic properties. In this paper we have calculated the electronic structure of La T Sb 2 from first-principles. The obtained Fermi surfaces of LaAgSb 2 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 LaCuSb 2 show three-dimensionality. LaAuSb 2 has the intermediate properties. These different Fermi surfaces may cause the occurrence of the charge density wave (CDW) in LaAgSb 2 and LaAuSb 2 , and no occurrence of the CDW in LaCuSb 2 . 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.