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首页> 外文期刊>Physical review >Quantum delocalization and correlation effects in one-dimensional chains of adsorbed hydrogen atoms
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Quantum delocalization and correlation effects in one-dimensional chains of adsorbed hydrogen atoms

机译：吸附氢原子的一维链中的量子离域和相关效应

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Quantum delocalization and correlation effects in one-dimensional chains of bosons are treated using a Bose-Hubbard Hamiltonian including on-site and nearest-neighbor repulsion terms. The parameters were chosen in such a way that the calculations are appropriate for hydrogen atoms adsorbed in the troughs of fcc(110) surfaces. Employing direct diagonalization of the Hamilton matrix for small periodic systems, we find that the hydrogen atoms are always delocalized except for half-filling corresponding to a coverage of p= 112, where an ordered structure results for small tunnel parameters and sufficiently large nearest-neighbor repulsion, in accordance with experimental findings. For this coverage, a phase diagram as a function of the tunnel parameter and the nearest-neighbor repulsion is determined. Only if the translational invariance of the chain is perturbed, ordered structures for other coverages can be created. Larger systems are studied using the density matrix renormalization group (DMRG) algorithm. Using the finite length version of the DMRG algorithm, we find ordered states also for coverages of p= 1 /3 and 1/4 which are obviously a consequence of the perturbation caused by the termination of the finite chains.
机译：玻色子一维链中的量子离域和相关效应使用Bose-Hubbard哈密顿量（包括现场排斥和最近邻排斥项）进行处理。选择参数的方式应使计算适合于fcc（110）表面槽中吸附的氢原子。利用汉密尔顿矩阵对小周期系统的直接对角线化，我们发现氢原子总是被局部化，除了半填充（对应于p = 112的覆盖）外，其中小隧道参数和足够大的最近邻导致了有序结构排斥，根据实验结果。对于该覆盖，确定作为隧道参数和最近邻排斥的函数的相图。只有扰动了链的平移不变性，才能为其他coverage创建有序结构。使用密度矩阵重归一化组（DMRG）算法研究了较大的系统。使用DMRG算法的有限长度版本，我们还发现覆盖率p = 1/3和1/4的有序状态，这显然是有限链终止引起的扰动的结果。

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