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通过第一性原理的方法对黄矿铁、白铁矿和磁黄铁矿的电子结构进行计算,并分析这三种硫铁矿的电子结构与可浮性之间的联系。讨论结果表明:黄铁矿、白铁矿及磁黄铁矿分别为自带隙半导体、间接带隙半导体与道导体。而态密度研究结果表明,属于低自旋态的有黄铁矿与白铁矿,归类为自旋一极化态的则有磁黄铁矿。通过采用前线轨道方法计算得知,这三种硫铁矿被氧化由难到易的分别为黄铁矿、白铁矿、磁黄铁矿;其可浮性由弱到强依次为磁黄铁矿、黄铁矿、白铁矿。
The first-principle method was used to calculate the electronic structure of the yellow-iron, white-iron and pyrrhotite, and the relationship between the electronic structure and floatability of the three kinds of pyrite was analyzed. The results of the discussion show that pyrite, lanthanite and pyrrhotite are self-gapped semiconductors, indirect bandgap semiconductors and channel conductors, respectively. The results of the density of states indicate that there are pyrite and white iron ore belonging to the low spin state and pyrrhotite being classified as the spin-polarized state. By using the frontier orbital calculation, the three types of pyrite were oxidized from hard to easy, respectively, pyrite, white iron ore, pyrrhotite; its floatability from weak to strong in turn magnetic pyrite Mine, pyrite, white iron ore.