Quantum Geometry in the NbSe₂ Family I: Obstructed Compact Wannier Function and New Perturbation Theory

We revisit the electronic structure and band topology of monolayer 1H-NbSe$_2$, which hosts both superconductivity and charge density wave, and its related compounds 1H-MoS$_2$, NbS$_2$, TaS$_2$, TaSe$_2$ and WS$_2$. We construct a 6-band, a 3-band, and - simplest of all - a single-band model for this material family, by directly Wannierizing the ab initio bands. All host obstructed atomic isolated bands away from the atomic positions near the Fermi energy. We find that in the 3-band model, the obstructed atomic Wannier function can be well approximated by an optimally compact Wannier function with more than 90% accuracy for all the compounds, rising to a remarkable 94% accuracy in NbSe$_2$. Interestingly, the simplest single-band model has next nearest-neighboring hopping larger than the nearest-neighboring hopping (by nearly an order of magnitude for MoS$_2$, NbSe$_2$, TaSe$_2$ and WS$_2$), which comes from the cancellation between the atomic onsite terms and the atomic nearest-neighboring hopping after projecting to the obstructed atomic Wannier functions. Furthermore for NbSe$_2$, we employ a novel approximation scheme to obtain an effective Hamiltonian that captures the 3 bands originating mainly from the Nb atom. We also use conventional perturbation theory to derive the ab initio obstructed Wannier function with 95% accuracy. Our results pave the way for future study of the effect of quantum geometry on the correlated phases in this family of materials.