1201.5248 (V. Panchal et al.)

The electronic structure of zircon-type orthovanadates: Effects of
high-pressure and cation substitution    [PDF]

V. Panchal, D. Errandonea, A. Segura, P. Rodriguez-Hernandez, A. Munoz, S. Lopez-Moreno, M. Bettinelli

The electronic structure of four ternary-metal oxides containing isolated
vanadate ions is studied. Zircon-type YVO4, YbVO4, LuVO4, and NdVO4 are
investigated by high-pressure optical-absorption measurements up to 20 GPa.
First-principles calculations based on density-functional theory were also
performed to analyze the electronic band structure as a function of pressure.
The electronic structure near the Fermi level originates largely from molecular
orbitals of the vanadate ion, but cation substitution influence these
electronic states. The studied ortovanadates, with the exception of NdVO4,
undergo a zircon-scheelite structural phase transition that causes a collapse
of the band-gap energy. The pressure coefficient dEg/dP show positive values
for the zircon phase and negative values for the scheelite phase. NdVO4
undergoes a zircon-monazite-scheelite structural sequence with two associated
band-gap collapses.

View original: http://arxiv.org/abs/1201.5248