Dielectric Response of Electron-doped Ionic Superconductor Li$_x$ZrNCl

Abstract

When electron doped, the layered transition metal nitrides ${\cal T}$NCl (${\cal T}$ = group IVB transition metal ion) become impressive superconductors with critical temperature T$_c$= 15-26K. Here we take the most studied member, ZrNCl, as a representative and calculate the dielectric response $\epsilon(\omega)$ versus frequency and concentration of doped electronic carriers. The static dielectric constant $\epsilon_{\infty}$=5 is reproduced extremely well. We establish that the differences between rigid band modeling and virtual crystal treatment are small, and compare also with actual lithium doping using supercells. We obtain the variations upon changing the doping level of the reflectivity and energy loss function as well, many of which are found not to be correlated with the observed (non)variation of T$_c(x)$. The main plasmon peaks appear where the electron gas model suggests, in the range 1.2-2.0 eV for $x$ varying from 0.16 to 0.50.