Density functional theory in the generalized gradient approximation is used to study the influence of carbon sublattice on the energy band structure and chemical bonding in the isoelectronic series of HgCN2, HgCP2, HgCAs2, HgCSb2 crystals with chalcopyrite structure. The changes in the energy band spectra and valence-electron deformation density maps are studied depending on the varying role of carbon in the C–X bonding.

中文翻译：

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PNICTIDES HgCX2 的电子结构

利用广义梯度近似中的密度泛函理论，研究了碳亚晶格对具有黄铜矿结构的HgCN2、HgCP2、HgCAs2、HgCSb2晶体等电子系列中能带结构和化学键的影响。根据碳在 C-X 键合中的不同作用，研究了能带光谱和价电子变形密度图的变化。