AbstractWe present first-principle calculations of equilibrium lattice constants, band structures, densities of states and magnetocrystaline anisotropy energy for bulk MnAl and MnGa. The linear-muffin-tin-orbital (LMTO) method has been used within the framework of the local spin density approximation (LSDA). Both the atomic sphere approximation (ASA) and the full-potential (FP) versions of the LMTO method were employed. Calculations of the equilibrium structures were performed both for paramagnetic and ferromagnetic phases of MnAl and MnGa. The results of these calculations indicate that the large tetragonal distortion of the crystal structure is caused by the spin polarization of the electronic subsystem. The magnetocrystalline anisotropy energy per unit cell for MnAl and MnGa is shown to be 0.244 meV and 0.422 meV respectively. This is in good agreement with previous calculations and some experimental data. Magnetic moments, density of states and dependence of magnetocrystalline anisotropy energy on the lattice constant ration c/a are also found to be in good agreement with previous results.
Magnetocrystalline anisotropy energy of transition-metal thin films: A nonperturbative theory