ELECTRONIC-STRUCTURE OF 3D-PYRITE-TYPE AND MARCASITE-TYPE SULFIDES
ELECTRONIC-STRUCTURE OF 3D-PYRITE-TYPE AND MARCASITE-TYPE SULFIDES
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DOI：
10.1088/0022-3719/15/30/010
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发表时间：
1982-01-01
期刊：
影响因子：
--
通讯作者：
BULLETT, DW
中科院分区：
文献类型：
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作者：
BULLETT, DW
电子结构计算报告的3d黄铁矿型硫化物Fes 2，CoS 2，NiS 2，CuS 2和ZnS 2，和白铁矿型FeS 2。的能带与实验数据进行了比较。FeS 2被计算为半导体，具有0.7 eV（黄铁矿）或0.4 eV（白铁矿）的间接间隙，将填充的t 2g和空的e g子带分开。在ZnS 2的d带福尔斯下降到低于主要的，完全占据的S p带给半导体间隙约= 2 eV的最低的金属s和S 2 p σ * 带。的中间体化合物CoS 2，NiS 2和CuS 2，在目前的限制离域电子和顺磁交换电位，被发现是金属;在这些d状态移动稳定下来，通过SP带。硫的s和p价带分别在费米能级以下11-19 eV和2-9 eV的能量范围内延伸，与光电子谱符合得很好。
Electronic structure calculations are reported for the 3d pyrite-type sulphides Fes 2, CoS 2, NiS 2, CuS 2 and ZnS 2, and for marcasite-type FeS 2. The energy bands are compared with the experimental data available. FeS 2 is calculated to be a semiconductor, with an indirect gap of 0.7 eV (pyrite) or 0.4 eV (marcasite) separating filled t 2g and empty e g sub-bands. In ZnS 2 the d band falls below the main, fully occupied S p bands to give a semiconducting gap approximately= 2 eV to the lowest metal s and S 2 p sigma* bands. The intermediate compounds CoS 2, NiS 2 and CuS 2, within the present limitations of delocalised electrons and paramagnetic exchange potentials, are found to be metals; in these the d states move steadily down through the S p bands. Sulphur s and p valence bands extend through energy ranges 11-19 eV and 2-9 eV respectively below the Fermi level, in good agreement with photoelectron spectra.