Various magnetic properties of <i>M</i>-doped CoSb₃ (<i>M</i> = Sc, Ti, V, and Mn) thin films

Abstract M -doped CoSb 3 and related compound thin films ( M = Sc, Ti, V, and Mn) have been calculated in order to investigate their electronic and magnetic properties by using the total energy calculation method. All calculated thin films are free-standing in the supercell and their internal structures are fully relaxed. A vacuum region and slab as a thin film were periodically repeated in the supercell. We considered symmetric and unusual slab structures. Various dopants (Sc, Ti, V, and Mn) are considered in order to search novel electronic and magnetic properties and to compare them with each other. We have found various magnetic properties. Although V and Mn dopants have large magnetic moments, those of Sc and Ti dopants are quite small with the exception of one Ti doped case. One of the magnetic states in the Ti-doped unusual thin films is antiferromagnetic. As a result of calculations, total magnetic moments of thin films and the magnetic moment of Mn dopant are enhanced in the unusual thin film case. Most thin films calculated in the present work have ferromagnetic (FM) properties. The total energies of the FM thin films are lower than those of the nonmagnetic thin films with the exception of Sc- and Ti-doped cases. The magnetic properties generated by the dopants depend on their atomic kinds and positions.