Abstract
In the research of pressure effects on -doped insulating lattices, it is crucial to understand the dependence of the parameter on the sample volume, . This problem is explored in the present work through ab initio calculations on -doped , , and elpasolite lattices as a function of pressure in the 0–5 GPa range. From the calculated values of the lattice parameter and the (, Cl, and Br) distance, , it is found that varies with the cell volume, , as where lies around 2.6. These results allow one to understand quantitatively the dependence on for where the measured exponent is seemingly anomalous when compared to the values found for ruby or NiO .
- Received 3 May 2010
DOI:https://doi.org/10.1103/PhysRevB.81.233104
©2010 American Physical Society