Department of Physics and Astronomy, Northwestern University, Evanston, IL 60201, USA
and
A.J. FREEMAN
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60201, USA
and
Argonne National Laboratory, Argonne, IL 60439, USA
Received 29 August 1984
Abstract
The magnetically induced tetragonal lattice distortion observed in an antiferromagnetic metal, ~,Mn, is studied using a total energy local spin density band theory approach. Good agreement is obtained with experiment for both the magnetic moment (2.3#a) and the size of the tetragonal distortion. The origin of the distortion is explained in terms of a directional property of the d-band bonding introduced by the antiferromagnetic ordering. Generalizing the results, any strong antiferromagnet with uniaxial magnetic structure is predicted to distort via a contraction perpendicular to the ferromagnetic lattice plane.
In this paper we discuss the microscopic origin of the tetragonal lattice distortion of ),Mn based on the results of our total energy all-electron local spin density band-theory calculations. It is shown that the distortion originates from a directional property of the d-band bonding introduced by the antiferromagnetic ordering. Our theory predicts that in general in the case of a strong antiferromagnet with uniaxial magnetic structure, the lattice distortion will consist of a contraction perpendicular to the ferromagnetic plane.
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