title: Structural and magnetic properties of CrSb compounds: NiAs structure.
abstract: The structural and magnetic properties of CrSb compounds with NiAs structure have been studied by means of the Korringa-Kohn-Rostoker (KKR) band structure method. An analysis of the structural and magnetic stability has been performed on the basis of total energy calculations for various magnetic states. The magnetic properties at finite temperature have been investigated by means of Monte Carlo simulations on the basis of a classical Heisenberg Hamiltonian and the exchange coupling parameters calculated from first principles. This approach allowed us to determine the critical temperature in good agreement with experiment.
authors.affiliation: Department Chemie/Physikalische Chemie, Universität München, München, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Polesya
authors.forename: G
authors.initials: G
authors.lastname: Kuhn
authors.forename: S
authors.initials: S
authors.lastname: Mankovsky
authors.forename: H
authors.initials: H
authors.lastname: Ebert
authors.forename: M
authors.initials: M
authors.lastname: Regus
authors.forename: W
authors.initials: W
authors.lastname: Bensch