[Wien] Different local magnetic moments in x- and y-directions
ssghosh at igcar.gov.in
Thu Apr 18 11:23:27 CEST 2013
Dear Wien2k users,
In an AFM configuration, can we introduce different local magnetic moments
in x- and y-directions (z- being zero). As per, Phys. Rev. B 51, 2881-2890
(1995), the authors says, that the local magnetic moments for K2UX5 type of
compounds are U 2.32 mu_B and 2.27 mu_B which are within the error limits.
For the second U, the values of magnetic moments in x- and y- are -2.32 and
+2.27 respectively. Similarly, we have two more inequivalent U atoms. There
are 32 atoms per primitive cell, and 4 U inequivalent atoms. The magnetic
moment disappears because there is an AFM intrachain coupling.
Now, how can we introduce this info in Wien2k and do a spin-polarized
calculation with an -orb switch. I wish to get the enthalpy of formation by
constraining the local magnetic moments to the exp. value.
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