Investigation of the Substituting Effect of Chromium on the Electronic Structures and the Half-Metallic Ferromagnetic Properties of BaO

摘要

The first-principle methods of density functional theory were used to investigate the doping effect of 3d chromium (Cr) impurities on the electronic properties and the ferromagnetic arrangement of (BaO) barium oxide such as Ba1-xCrxO compounds at concentrations x = 0.25, 0.5, and 0.75. The p-d exchange coupling between 2p states of oxygen (O) and 3d (Cr) partially filled levels induces magnetism in the Ba1-xCrxO compounds. The majority- and minority-spin states exhibit respectively metallic and semiconducting features, leading to a half-metallic (HM) character with 100% spin polarization for all concentrations. The Ba0.75Cr0.25O, Ba0.5Cr0.5O, and Ba0.25Cr0.75O compounds have integral total magnetic moments of 4 mu(B) per Cr atom with HM gaps of 0.055, 0.218, and 0.308 eV, respectively. These behaviors form accurate half-metallic ferromagnets and make Ba1-xCrxO as potential materials for possible spintronics applications.