Pressure-induced changes in Cr3+-doped elpasolites and LiCaAlF6: Interpretation of macroscopic data

A. , Trueba, Juan Maria García Lastra, J. A. Aramburu, P. García-Fernández, M. T. Barriuso, M. Moreno

Research output: Contribution to journalJournal articleResearchpeer-review

291 Downloads (Pure)

Abstract

In the research of pressure effects on Cr3+-doped insulating lattices, it is crucial to understand the dependence of the 10Dq parameter on the sample volume, V. This problem is explored in the present work through ab initio calculations on Cr3+-doped K2NaScF6, Cs2NaYCl6, and Cs2NaYBr6 elpasolite lattices as a function of pressure in the 0–5 GPa range. From the calculated values of the lattice parameter and the Cr3+-X− (X=F, Cl, and Br) distance, R, it is found that R varies with the cell volume, vc, as vc(1/3β) where β lies around 2.6. These results allow one to understand quantitatively the 10Dq dependence on V−m/3 for LiCaAlF6:Cr3+ where the measured exponent m=2.3 is seemingly anomalous when compared to the values found for ruby (m=4.5) or NiO (m=5).
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume81
Issue number23
Pages (from-to)233104
ISSN0163-1829
DOIs
Publication statusPublished - 2010

Bibliographical note

Copyright 2010 American Physical Society

Fingerprint Dive into the research topics of 'Pressure-induced changes in Cr3+-doped elpasolites and LiCaAlF6: Interpretation of macroscopic data'. Together they form a unique fingerprint.

Cite this