Weighted Density Approximation Description of Insulating YH$_3$ and LaH$_3$

TL;DR

This paper uses the weighted density approximation in density functional theory to study YH3 and LaH3, successfully predicting insulating gaps and structural properties, with band structures aligning well with GW calculations but underestimating band gaps.

Contribution

It demonstrates that WDA can accurately predict insulating gaps and structural properties of YH3 and LaH3 within a consistent density functional framework.

Findings

WDA predicts insulating gaps consistent with experimental data.

WDA band structures agree well with GW calculations.

Calculated band gaps are 1.0-2.0 eV smaller than experimental values.

Abstract

Density functional calculations within the weighted density approximation (WDA) are presented for YH$_3$ and LaH$_3$. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density functional framework a substantial insulating gap can be obtained while at the same time retaining structural properties in accord with experimental data. Our WDA band structures agree with those of $GW$ approximation very well, but the calculated band gaps are still 1.0-2.0 eV smaller than experimental findings.