We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found b...We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found between 0.825 eV and1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu_2O by means of the density functional theory（DFT） using LSDA, LSDA ＋U, and LSDA ＋ MBJ approximations in the WIEN2 k code, based on the supercell model by setting up 12, 24, and 48 atoms in（1×1 × 2）,（1 × 2 × 2）, and（2 × 2×2） supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and antiferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μBand 4 μBwhen it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu_2O.展开更多
文摘We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found between 0.825 eV and1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu_2O by means of the density functional theory（DFT） using LSDA, LSDA ＋U, and LSDA ＋ MBJ approximations in the WIEN2 k code, based on the supercell model by setting up 12, 24, and 48 atoms in（1×1 × 2）,（1 × 2 × 2）, and（2 × 2×2） supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and antiferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μBand 4 μBwhen it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu_2O.
