Abstract
The scheelite-type salts and are investigated by first-principles calculations based on density-functional theory. We calculate structural and vibrational properties as a function of pressure and analyze the electronic bands and charge densities in terms of the binding mechanism. We conclude that both compounds exhibit ionic bonding. Our studies are supplemented by x-ray-diffraction and x-ray photoelectron spectroscopy experiments. All theoretical results excellently agree with measured data.
- Received 30 September 2002
DOI:https://doi.org/10.1103/PhysRevB.67.115127
©2003 American Physical Society