spinw.energy method

calculates the ground state energy

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).

Warning: The calculated energy can be wrong for incommensurate structures. For example a structure where the spins are rotating in $XY$ plane with an incommensurate wavevector of $(1/3,0,0)$ . The function only calculates the anisotropy energy in the first unit cell, that is for single spin $E_{aniso} = A_{xx}\cdot S_{xx}^2+A_{yy}\cdot S_{yy}^2$ . While the anisotropy energy in reality is independent of the spin orientation in the $XY$ plane $E_{aniso}=3S\cdot (A_{xx}+A_{yy})/2$ . Thus using 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.