Spatial distribution of electrons near the Fermi level in the metallic LaB6 through accurate X-ray charge density study.

Abstract:

:Charge densities of iso-structural metal hexaborides, a transparent metal LaB6 and a semiconductor BaB6, have been determined using the d > 0.22 Å ultra-high resolution synchrotron radiation X-ray diffraction data by a multipole refinement and a maximum entropy method (MEM). The quality of the experimental charge densities was evaluated by comparison with theoretical charge densities. The strong inter-octahedral and relatively weak intra-octahedral boron-boron bonds were observed in the charge densities. A difference of valence charge densities between LaB6 and BaB6 was calculated to reveal a small difference between isostructural metal and semiconductor. The weak electron lobes distributed around the inter B6 octahedral bond were observed in the difference density. We found the electron lobes are the conductive π-electrons in LaB6 from the comparison with the theoretical valence charge density. We successfully observed a spatial distribution of electrons near the Fermi level from the X-ray charge density study of the series of iso-structural solids.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Kasai H,Nishibori E

doi

10.1038/srep41375

subject

Has Abstract

pub_date

2017-01-25 00:00:00

pages

41375

issn

2045-2322

pii

srep41375

journal_volume

7

pub_type

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