Ground-states of the three-dimensional Falicov-Kimball model

TL;DR

This paper systematically analyzes the ground-state properties of the three-dimensional Falicov-Kimball model using numerical methods, revealing key configuration types and phase behaviors across interaction strengths.

Contribution

It provides a comprehensive classification of ground-state configurations and phase diagram features for the 3D Falicov-Kimball model based on numerical analysis.

Findings

Phase segregated configurations are most stable.

Striped configurations are prominent in the phase diagram.

Near half-filling, mixtures of chessboard structures are observed.

Abstract

The systematic study of ground-state properties of the three-dimensional Falicov-Kimball model is performed by a well-controlled numerical method. The results obtained are used to categorize the ground-state configurations according to common features for weak, intermediate and strong interactions. It is shown that only a few configuration types form the basic structure of the phase diagram. In particular, the largest regions of stability correspond to phase segregated configurations, striped configurations and configurations in which electrons are distributed in diagonal planes with incomplete chessboard structure. Near half-filling, mixtures of two phases with complete and incomplete chessboard structure are determined. The relevance of these results for a description of real material is discussed.