Ab initio study of electronic and magneto-optical properties of InSb: Mn and InAs: Mn

摘要

Energy difference between the ferromagnetic and antiferromagnetic collinear orderings has been calculated for the uniform and dimer Mn-pair geometries in order to find the ground state distribution of the Mn atoms in InSb(As) hosts. We find the preference of the dimer ferromagnetic configuration of Mn dopants and an importance of optimizing the atomic site positions. The frequency-dependent optical and magneto-optical properties, namely the reflectivity, the electron energy loss spectra, on- and off-diagonal conductivity tensor and the polar Kerr effect, are calculated for comparison with available experimental data. Our calculated MO resonance in In _(1-x)Mn _xSb (x=1.56%) are found to be in good agreement with corresponding experimental MO spectra. The origin of the large Kerr rotation is discussed.