Journal article

Ab initio calculations of the electronic structure and bonding characteristics of LaB6

FM Hossain, DP Riley, GE Murch

PHYSICAL REVIEW B | AMER PHYSICAL SOC | Published : 2005

Abstract

Lanthanum hexaboride (LaB6, NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding cha..

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University of Melbourne Researchers