Features
Jx supports the following features:
J in momentum space.
MFT is a linear response calculation and can be performed in momentum space. Therefore, MFT can compute short and long-term interactions in moment space, without multiple real-space supercells calculations.
J coupling matrix (Orbital resolved interactions)
A useful feature of MFT is calculating the orbitally decomposed magnetic response function. It means that a magnetic coupling constant is extended to a matrix. If we consider d orbital system, for example, each magnetic atom has five magnetic orbitals, and the magnetic coupling J12 (in between atom 1 and atom 2) is expressed by a 5X5 matrix J12.
Local axis redefinition for orbital resolved J
In practice, difficulty in analyzing magnetic materials arises from the absence of a well-defined global coordinate axis.
A typical example is the distorted oxides in which the local x,y,z
coordinate at one site is different at another. When one tries to calculate the orbital-dependent magnetic coupling, this ambiguity can cause annoying problems. With this motivation, Jx allows the user to redefine the local coordinates.
Support mulitple Tight-binding Hamiltonian
Basically, any tight-binding style Hamiltonian could be utilized for Jx. Currently, we support the following interfaces:
- Full DFT Hamiltonian from OpenMX
- Wannier
- Openmx Wannier.
- Wannier90.
- Adding custom Hamilton format interfaces are also possible.
- Full DFT/QSGW Hamiltonian from EcalJ