Ab-initio study of the vibrational properties of Mg(AlH$_4$)$_2$

TL;DR

This paper uses advanced computational methods to investigate the vibrational and thermodynamical properties of Mg(AlH4)2, providing insights into its fundamental physical characteristics.

Contribution

It presents an ab-initio computational study of Mg(AlH4)2's vibrational properties using Density Functional Theory and Perturbation Theory, which is novel for this compound.

Findings

Calculated vibrational spectra of Mg(AlH4)2

Insights into thermodynamical stability

Identification of characteristic vibrational modes

Abstract

Based on Density Functional Theory and Density Functional Perturbation Theory we have studied the thermodynamical and vibrational properties of Mg(AlH$_4$)$_2$.