Intersphere region

Table 7. Calculated totbl diarges in the central silicon sphere (Q,), in the outer (Q and in the ligand sphere (Q and in the intersphere region (Q )...

CK and ReL absorption spectra, together with the measured values of the core Re4f Cls binding energies led the authors to the conclusion that charge density is shifted from metal atoms to the intersphere region of hybridised states. 

Fig. 3.21 shows the difference between the total electron density in UN MT spheres and the superposition of electron densities of free U and N atoms compared with similar data on HfN, TaN. The calculations show that there is an excessive electron charge ( 0.3e) in the N sphere, whereas the charge in the U MT sphere is nearly equal to the one for a free U atom. This result differs greatly from the electron density distribution calculated by the LMTO method (see below). When the MT model is used in KKR calculations, a rather large part of total electron density is located in the intersphere region of the unit cell (3.1c of UN). 

---