Investigation on adsorption of Ar and N2 on α-Al2O3(0001) surface from first-principles calculations

Huang, Yuanchun; Zhao, Kuang-Ye; Liu, Yu; Zhang, Xie-Yi; Du, Huayue; Ren, Xiaoyan

doi:10.1016/j.vacuum.2020.109344

Cited by 11 publications

(1 citation statement)

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“…This work can be palced among recent theoretical and experimental studies of adsorption of various atoms on (i) the (0001) hcp surface of the graphite [28][29][30][31][32] or of other materials [33,34] and (ii) the (111) fcc surface of metals and semimetals [34][35][36][37][38][39]. Although in the mentioned works the adsorbed particles on surface are rather classical and the analysis of classical lattice gas can give some predictions, taking into account of the quantum properties of adsorbed particles is necessary for, e.g., a description of experiments with He 4 and He 3 [28,40,41].…”

Section: Introductionmentioning

confidence: 94%

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

Kapcia

2021

Nanomaterials

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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 W1 and W2 (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 W1>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 W2≤0 as well as finite temperature (T>0) phase diagrams for W2=0 are presented. Two different types of charge order within 3×3 unit cell can occur. At T=0, for W2=0 phase separated states are degenerated with homogeneous phases (but T>0 removes this degeneration), whereas attractive W2<0 stabilizes phase separation at incommensurate fillings. For U/W1<0 and U/W1>1/2 only the phase with two different concentrations occurs (together with two different phase separated states occurring), whereas for small repulsive 0<U/W1<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.

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