反铁磁性
X射线光电子能谱
电子结构
锡
化学
顺磁性
化学计量学
价(化学)
粘结长度
光电发射光谱学
X射线
结晶学
凝聚态物理
晶体结构
核磁共振
物理化学
计算化学
物理
有机化学
量子力学
作者
И. Н. Шабанова,V. I. Kormilets,L. D. Zagrebin,N. S. Terebova
出处
期刊:Surface Science
[Elsevier]
日期:2000-02-01
卷期号:447 (1-3): 112-116
被引量:6
标识
DOI:10.1016/s0039-6028(99)01152-8
摘要
For the two stoichiometric compounds FeSi and FeGe, the X-ray photoelectron spectra of valence bands are obtained and the calculations of their electronic structure are carried out by the first principles full-potential linear muffin-tin-orbital method. For FeSi, which is nonmagnetic, a good agreement of the calculated density of states and the X-ray photoelectron spectrum (AlKα excitation) is obtained in both the peak positions and the width of energy gap. For FeGe, which is antiferromagnetic, neither the nonspin-polarized nor the antiferromagnetic calculations shows good agreement with the experiment, and the former clearly suggests instability of the paramagnetic state. In both compounds the calculation reveals a remarkable degree of p–d-hybridization and covalency, which are evaluated quantitatively. In FeGe a paradoxical result is obtained, that the covalency of the FeFe bond is higher than the covalency of the bond FeGe.
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