First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe

Using the full-potential linearized augmented plane wave method with generalized gradient approximation, the magnetic properties and the electronic structure of the boron-doped ZnSe (zinc blende phase) are investigated. Spin polarization calculations show the magnetic moment of the 64-atoms supercell containing one B-se (B-zn) is 3.00 (0.015)mu(B). The density of states indicates the magnetic moments of the B-se doped configuration mainly come from the doped boron atoms and a few from its neighboring zinc atoms. The ferromagnetic and antiferromagnetic calculations for several doped configurations suggest B-se could induce stable ferromagnetic ground state in ZnSe hosts and ferromagnetic couplings exist between the doped boron atoms. Electronic structures show that B-se is p-type ferromagnetic semiconductor and hole-mediated double exchange is responsible for the ferromagnetism, while the B-zn doped configuration is n-type semiconductor. Relative shallow acceptor and donor levels indicate boron-doped ZnSe is ionized easily at working temperatures. (C) 2012 Elsevier Ltd. All rights reserved.