Abstract
Most rare-earth tetraborides RB4 have antiferromagnetic ground states except for YbB4 and PrB4. We have investigated the electronic structures and magnetic properties of RB4 (R=Yb, Pr, Gd, Tb, Dy) employing the first-principles total energy band method. It is found that YbB4 has the paramagnetic ground state, while the other tetraborides are in the magnetic ground state, which is in agreement with experiments. We have obtained the spin and orbital magnetic moments and discussed the importance of the spin-orbit interaction and the on-site Coulomb repulsion (U) in these systems. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3058707]