Tetragonal magnetic states of fe and mn

Abstract

Tetragonal states of Fe and Mn have been studied by finding total energies at constant volume (Formula presented) as a function of (Formula presented) with the full-potential linearized-augmented-plane-wave method. Minima in (Formula presented) give the (Formula presented) values of equilibrium states. Both Fe and Mn are shown to have stable and metastable equilibrium states in each of several magnetic phases. The calculations on Fe show an antiferromagnetic (AF) face-centered-tetragonal (fct) equilibrium state at (Formula presented) which has been stabilized as a strained epitaxial film. The calculations on Mn show an AF equilibrium state at (Formula presented) (fct), in agreement with the measured value of (Formula presented) on a crystal stabilized by alloying. Also AF bcc Mn is shown to be unstable, but an equilibrium AF state at (Formula presented) exists. © 1999 The American Physical Society.