pair_style spin/magelec command

Syntax

pair_style spin/magelec cutoff
  • cutoff = global cutoff pair (distance in metal units)

Examples

pair_style spin/magelec 4.5
pair_coeff * * magelec 4.5 0.00109 1.0 1.0 1.0

Description

Style spin/me computes a magneto-electric interaction between pairs of magnetic spins. According to the derivation reported in (Katsura), this interaction is defined as:

\[\begin{split}\vec{\omega}_i & = -\frac{1}{\hbar} \sum_{j}^{Neighb} \vec{s}_{j}\times\vec{D}(r_{ij}) \\ \vec{F}_i & = -\sum_{j}^{Neighb} \frac{\partial D(r_{ij})}{\partial r_{ij}} \left(\vec{s}_{i}\times \vec{s}_{j} \right) \cdot \vec{r}_{ij}\end{split}\]

where \(\vec{s}_i\) and \(\vec{s}_j\) are neighboring magnetic spins of two particles.

From this magneto-electric interaction, each spin i will be submitted to a magnetic torque omega, and its associated atom can be submitted to a force F for spin-lattice calculations (see fix nve/spin), such as:

\[\begin{split}\vec{F}^{i} & = -\sum_{j}^{Neighbor} \left( \vec{s}_{i}\times \vec{s}_{j} \right) \times \vec{E} \\ \vec{\omega}^{i} = -\frac{1}{\hbar} \sum_{j}^{Neighbor} \vec{s}_j \times \left(\vec{E}\times r_{ij} \right)\end{split}\]

with h the Planck constant (in metal units) and \(\vec{E}\) an electric polarization vector. The norm and direction of E are giving the intensity and the direction of a screened dielectric atomic polarization (in eV).

More details about the derivation of these torques/forces are reported in (Tranchida).


Restrictions

All the pair/spin styles are part of the SPIN package. These styles are only enabled if LAMMPS was built with this package, and if the atom_style “spin” was declared. See the Build package doc page for more info.

Default

none


(Katsura) H. Katsura, N. Nagaosa, A.V. Balatsky. Phys. Rev. Lett., 95(5), 057205. (2005)

(Tranchida) Tranchida, Plimpton, Thibaudeau, and Thompson, Journal of Computational Physics, 372, 406-425, (2018).