The chemical response of main-group extended solids to formal mixed valency: the case of LixBC

Philos Trans A Math Phys Eng Sci. 2008 Jan 13;366(1862):55-62. doi: 10.1098/rsta.2007.2139.

Abstract

The introduction of mixed valency into extended main-group solids is discussed using the example of hole-doped LiBC, where a combination of experimental measurements and density functional theory calculations is used to understand the observed electronic properties in terms of deviation from the expected rigid-band electronic structure behaviour.