Bond orbital model with microscopic interface effects

The interface perturbations at the atomic scale are neglected in the bond orbital model (BOM) due to the unit-cell-scale orbital. This makes the breakdown of the higher symmetry Hamiltonian of BOM used for calculating the microscopic interlace phenomena. To improve this problem, we introduce the intracell effects into the BOM by expanding the BOM basis in terms of the tetrahedral (anti)bonding orbitals and using the potential operator instead of the scalar potential for the extraction of the microscopic information. The modified BOM method provides the direct insight into tire microscopic symmetry of the crystal chemical bonds in the vicinity of tire heterostructure interfaces. It indicates more physical meanings and easier manipulations than the other methods in the mathematical calculations to discuss the symmetry breaking phenomena. The InAs-GaSb superlattice as an example can support the proposed model well.