Syntax
E = energy(obj,Name,Value)
Description
E = energy(obj,Name,Value) calculates the classical ground state energy
per spin. The calculation correctly takes into account the magnetic
supercell. The function gives correct results on single-k magnetic
structures even defined on magnetic supercells. For multi-k magnetic
structures first a definition of a larger supercell is necessary where an
effective \(k=0\) representation is possible.
Examples
After optimising the magnetic structure (by minimizing the ground state energy), the energy per spin is calculated. This can be compared to different ground state structures to decide which is the right classical ground state of the magnetic model in cryst. Here we use the triangular lattice antiferromagnet where we define the magnetic structure on a \([3\times 3]\) magnetic supercell where the optimal structure (120° angle between neighboring spins) has a 0 propagation vector. In this case the exact energy is \(3\cdot 1^2\cdot \cos(120^\circ) = -1.5\).
cryst = sw_model('triAF',1)
cryst.genmagstr('mode','random','nExt',[3 3 1])
cryst.optmagsteep('nRun',10)
cryst.energy
Output
Ground state energy: -1.500 meV/spin.
Input Arguments
obj- spinw object.
Name-Value Pair Arguments
'epsilon'- The smallest value of incommensurability that is tolerated without warning. Default is \(10^{-5}\).
Output Arguments
E- Energy per moment (anisotropy + exchange + Zeeman energy).
spinw.energy on incommensurate structures together with single
ion anisotropy one has to be carefull! In the triangular case one has to
extend the unit cell to nExt = [3 3 1] (in the hexagonal setting), in
this case the energy will be correct.