Temperature relations of b-factors for 18O/16O substitutions in TiO2 polymorphs have been determined using the density functional theory (DFT):
1000lnbrt(18O/16O) = 6,93039x - 0,08158x2 + 0,00116x3 + 0,08305*P,
1000lnbant(18O/16O) = 7,34275x - 0,09906x2 + 0,00153x3 + 0,08027*P,
1000lnbbrk(18O/16O) = 7,19088x - 009157x2 + 0,00139x3 + 0,07601*P,
x = 106/T(K)2, P - pressure (GPa).
The relations can be applied for isotope thermometry if combined with -factors of coexisting phases.
In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.
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