[Physics] Sign of the hopping integral in tight binding model

quantum mechanicssolid-state-physics

The Hamiltonian of tight binding model reads $H=-|t|\sum\limits_{<i,j>}c_i^{\dagger}c_j+h.c.$, why is there a negative sign in the hopping term?

Best Answer

The hopping term is given by

$$ t_{ij}=\int\limits_{\mathbf{r}}d\mathbf{r}\phi_i^*\left(\mathbf{r}\right)\left[-\frac{\hbar^2}{2m}\nabla^2+U(\mathbf{r})\right]\phi_j\left(\mathbf{r}\right) $$

where $i$ and $j$ are the sites whose hopping you want to find, $\phi_{i,j}(\mathbf{r})=\phi(\mathbf{r}-\mathbf{r}_{i,j})$ ($\mathbf{r}_i$ being coordinate of $i$-th site) are the atomic orbitals, and $U(\mathbf{r})$ is the potential of the crystal lattice. So the sign depends on your choice for $U(\mathbf{r})$. If $U(\mathbf{r})$ is taken as negative (Coulomb potential) you are more likely to end up with a negative $t$ which can be a nuisance, so people just redefine it as $-|t|$.