Conversion of magnetic freedoms into atomic configurational freedoms within the Cluster Variation Method

Abstract

The continuous displacement cluster variation method (CDCVM) has introduced local atomic displacements into the theoretical framework of the cluster variation method (CVM) by viewing an atom displaced from a Bravais lattice point as a particular atomic species located at the lattice point. This idea of conversion from a freedom of local displacements into configurational freedom is extended in this paper to magnetic freedoms. Various magnitudes of local magnetic moments are considered, as well as two spin directions, on up-spins and down-spins. The approach is applied to pure Ni and its Curie temperature is explored with the entropy formula of the tetrahedron approximation in the CVM, using the first-nearest-neighbor pair interaction energies extracted from the total energies of various spin configurations, which are estimated from electronic-structure calculations.