Anisotropy of the magnetic properties and the electronic structure of transition-metal diborides

Abstract

The temperature dependences of the magnetic susceptibility χ and its anisotropy Δχ=χ∥−χ⊥ have been measured for hexagonal single crystals of transition-metal diborides MB2 (M=Sc,Ti,V,Zr,Hf) in the temperature interval 4.2–300K. It is found that the anisotropy Δχ is weakly temperature-dependent, a nonmonotonic function of the filling of the hybridized p−d conduction band, and largest for group-IV transition metals. First-principles calculations of the electronic structure of diborides and the values of the paramagnetic contributions (spin and Van Vleck) to their susceptibility show that the behavior of the magnetic anisotropy is due to the competition between Van Vleck paramagnetism and orbital diamagnetism of the conduction electrons.