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本文提出一个比较简单的、自治的方法来处理复杂的石墨插层化合物.借助于计算机重整化群的思想,只考虑插入物的某些分子轨道和石墨的相互作用,从而使整个计算获得简化.将插入物看成一个“赝原子”,然后用自治的EHT方法来计算其能带结构.以FeCl_3和AsF_5插入石墨为例作了计算,得到了相应的费米面,并预计有存在电荷密度波的可能性.所得结果与实验符合较好.
In this paper, we propose a simple and autonomous method to deal with complex graphite intercalation compounds.With the help of the idea of computer renormalization group, we only consider the interaction between some molecular orbitals and graphite in the insert, so that the whole calculation is simplified The insert was considered as a “pseudo-atom”, and then its energy band structure was calculated by an autonomous EHT method.With the insertion of FeCl_3 and AsF_5 as an example, the corresponding Fermi surface was obtained and the existence of charge density The possibility of wave.The result is in good agreement with the experiment.