Ab initio study of lattice dynamics of dodecaborides ZrB12 and LuB12

TL;DR

This study uses ab initio lattice-dynamics calculations to analyze the phonon properties of ZrB12 and LuB12, confirming the mixing of boron and metal vibrations and validating the DFT approach for these compounds.

Contribution

First-principles lattice-dynamics calculations are performed for ZrB12 and LuB12, confirming experimental observations and demonstrating the effectiveness of DFT in studying these materials.

Findings

Calculated phonon frequencies match experimental data.

Eigenvector mixing of boron and metal vibrations confirmed.

DFT approach is suitable for subtle physics of dodecaborides.

Abstract

We performed ab initio lattice-dynamics calculations of frame-cluster dodecaborides ZrB12 and LuB12. As a whole, our calculated phonon frequencies and atom-projected density of states are consistent with the results of available first-principles calculations and experimental measurements. So we conclude that the ab initio DFT approach is quite appropriate to study the sufficiently subtle physics of these compounds. Our experiment-independent calculations provide an explicit quantitative confirmation of mixing the eigenvectors of boron and metal vibrations, which was previously observed in experiments.