Beyond real space super cell approximation, corrections to the real space cluster approximation

Abstract

Motion of a single electron in a disordered alloy and or interacting electrons systems such as magnetic materials, strongly correlated systems and superconductors is replaced by motion of that in an effective medium which is denoted by self-energy. The study of disordered alloy and interacting electrons systems based on single electron motion is an old challenge and an important problem in condensed matter physics. In this paper we introduce a real space approximation beyond super cell approximation for the study of these systems to capture multi-site effects. Average disordered alloy or interacting system is replaced by a self-energy, $\Sigma(i,j,E)$. We divided self-energy in q-space $\Sigma({\bf q}; E)=\frac{1}{N}\sum_{ij}e^{i{\bf q}.{\bf r}_{ij}}\Sigma(i,j; E)$ into two parts $\Sigma({\bf q}; E)=\frac{1}{N_{c}}\sum_{IJ\in\; \mbox{\tiny same cluster}}e^{i{\bf q}.{\bf r}_{IJ}}\Sigma(I,J; E)+\frac{1}{N}\sum_{ij\notin \:\mbox{\tiny same cluster}}e^{i{\bf q}.{\bf r}_{IJ}}\Sigma(I,J,E)$ where $\{Lc_{1}, Lc_{2},Lc_{3}\}$ are dimensions of the super cell. We show that neglecting the second term of q-space self-energy leads to super cell approximation $e^{iq_{j} Lc_{j}}=1$, hence $ q_{j}$ determined by $ q_{j} Lc_{j}=2\pi n_{j}$. Then we kept this correction in the second step to add self energies of sites in different super cells which leads to fully q-dependent self energy in the first Brillouin zone (FBZ). Our self-energy in FBZ is casual, fully q-dependent, and continuous with respect to ${\bf q}$. It recovers coherent potential approximation in the single site approximation and is exact when the number of sites in the super cell approaches to the total number of lattice sites. We illustrate that this approximation undertakes electrons localization for one and two dimensional alloy systems which isn't observed by previous multi site approximations.