The discussion focuses on the Slater-Koster approximation for calculating interatomic matrix elements in silicene, emphasizing the role of cosine direction in this context. Participants debate the necessity of using sp2 hybrid orbitals versus the simpler s, px, and py orbitals for band structure calculations within a tight-binding model. The Hamiltonian is constructed in the basis of {si, pxi, pyi, pzi, sj, pxj, pyj, pzj}, resulting in an 8x8 Hamiltonian matrix. The conversation highlights the complexities involved in accurately modeling silicene's electronic properties.
PREREQUISITESResearchers in condensed matter physics, materials scientists, and computational chemists focused on the electronic properties of 2D materials like silicene.
Hamiltonian formed in the basis {si,pxi,pyi,pzi,sj,pxj,pyj,pzj} so Hamiltonian matrix is 8*8.DrDu said:From what I understood, you are about to calculate the band structure of silicene in tight binding. I don't see why you have to use sp2 hybrids and don't simply work with the s, px and py orbitals.