Grotheer, O., Ederer, C., Fähnle, M., 'Ab initio treatment of noncollinear spin systems within the atomic-sphere approximation and beyond' in Physical Review B - Condensed Matter and Materials Physics, 62, (9), 2000, pp 5601-5608
Physical Review B - Condensed Matter and Materials Physics 62 9
The properties of noncollinear magnets are often calculated within the framework of density-functional
theory in local-spin-density approximation with the additional use of the atomic-sphere approximation for the
spin directions. Thereby the intra-atomic noncollinearity is neglected for the calculation of the exchangecorrelation
energy by taking into account only those components of the spin density which are parallel to spin
quantization axes ~SQAs! defined for the whole atomic spheres. When the magnetic moment directions are
calculated in a self-consistent manner, e.g., for systems with intrinsic noncollinearity or when calculating the
response of the system to a weak external field with components perpendicular to the moment directions, the
SQAs are conventionally chosen to be parallel to the magnetic moments. We present both theoretical arguments
and test calculations showing that this choice of SQAs is not the best and may in certain situations lead
to wrong results. As a consequence of our arguments we can suggest a better choice of SQAs. Furthermore, a
version of the linear-muffin-tin-orbital method is presented where the atomic-sphere approximation for the spin
directions and the introduction of local SQAs are not required so that the intraatomic noncollinearity appears
already in the basis functions.
Please note: There is a known bug in some browsers that causes an
error when a user tries to view large pdf file within the browser window.
If you receive the message "The file is damaged and could not be
repaired", please try one of the solutions linked below based on the
browser you are using.
Items in TARA are protected by copyright, with all rights reserved, unless otherwise indicated.