ScH2及HfH2的电子结构

用自洽LMTO-ASA方法研究了ScH₂及HfH₂的电子结构,毋需在面心晶格的八面体中心位置上加入一个额外的球作为muffin-tin势的修正,关于ScH₂本结果与Peterman及Harmon的计算结果及光电子谱结果十分一致;除去₂¹的位置处在Fermi能级之下,因而在ScH₂中H也可能占据八面体位置。HfH₂状态密度的大致轮廓定性上与光电子谱结果是符合的。H原子带有1.2—1.3个电子电荷。 关键词：

THE ELECTRONIC STRUCTURE OF ScH2 AND HfH2

The electronic structure of ScH₂ and HfH₂ have been calculated by using the self-consistent LMTO-ASA method, without placing an extra muffin-tin sphere at the octahedral site in the fcc lattice to make a correction for muffin-tin potential. In the case of ScH₂, the result is in good agreement with that of Peterman and Harmon and the photoemission data, the only discrepancy is the position of T₂, which is located below the Fermi level rather than above it, therefore, the occupancy of proton in the octahedral site is quite possible. The general feature of the calculated density of states of HfH2 is in reasonable agreement qualitatively with the photoemission data. The electronic charge within the hydrogen sphere is about 1.2-1.3.