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We present a Mathematica program package MagneticTB, which can generate the tight-binding model for arbitrary magnetic space group. The only input parameters in MagneticTB are the (magnetic) space group number and the orbital information in each Wyckoff positions. Some useful functions including getting the matrix expression for symmetry operators, manipulating the energy band structure by parameters and interfacing with other software are also developed. MagneticTB can help to investigate the physical properties in both magnetic and non-magnetic system, especially for topological properties.
A dynamics of the precession of coupled atomic moments in the tight-binding (TB) approximation is presented. By implementing an angular penalty functional in the energy that captures the magnetic effective fields self-consistently, the motion of the
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the completeness of the
It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduced a transferable sp3d5s* tight binding model with nearest neighbor interactions for arbitrarily strained group IV and III-V ma
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron density-funct
We present the spin and orbitally resolved local density of states (LDOS) for a single Mn impurity and for two nearby Mn impurities in GaAs. The GaAs host is described by a sp^3 tight-binding Hamiltonian, and the Mn impurity is described by a local p