Charge-Order on the Triangular Lattice: A Mean-Field Study for the Lattice $S=1/2$ Fermionic Gas

The adsorbed atoms exhibit tendency to occupy a triangular lattice formed by periodic potential of the underlying crystal surface. Such a lattice is formed by, e.g., a single layer of graphane or the graphite surfaces as well as (111) surface of face-cubic center crystals. In the present work, an extension of the lattice gas model to $S=1/2$ fermionic particles on the two-dimensional triangular (hexagonal) lattice is analyzed. In such a model, each lattice site can be occupied not by only one particle, but by two particles, which interact with each other by onsite $U$ and intersite $W_{1}$ and $W_{2}$ (nearest and next-nearest-neighbor, respectively) density-density interaction. The investigated hamiltonian has a form of the extended Hubbard model in the atomic limit (i.e., the zero-bandwidth limit). In the analysis of the phase diagrams and thermodynamic properties of this model with repulsive $W_{1}>0$, the variational approach is used, which treats the onsite interaction term exactly and the intersite interactions within the mean-field approximation. The ground state ($T=0$) diagram for $W_{2}\leq0$ as well as finite temperature ($T>0$) phase diagrams for $W_{2}=0$ are presented. Two different types of charge order within $\sqrt{3} \times \sqrt{3}$ unit cell can occur. At $T=0$, for $W_{2}=0$ phase separated states are degenerated with homogeneous phases (but $T>0$ removes this degeneration), whereas attractive $W_2<0$ stabilizes phase separation at incommensurate fillings. For $U/W_{1}<0$ and $U/W_{1}>1/2$ only the phase with two different concentrations occurs (together with two different phase separated states occurring), whereas for small repulsive $0<U/W_{1}<1/2$ the other ordered phase also appears (with tree different concentrations in sublattices). The qualitative differences with the model considered on hypercubic lattices are also discussed.
Comment: pdfReVTeX class; 16 pages, 9 figures, 99 references. This is the author created version of an article accepted for publication in Nanomaterials (MDPI) journal. The article has been published on a gold open access basis under a CC BY 4.0 licence