Ultra-sensitive pressure dependence of bandgap of rutile-GeO$_2$ revealed by many body perturbation theory

Abstract

The reported values of bandgap of rutile GeO$_2$ calculated by the standard density functional theory within local-density approximation (LDA)/generalized gradient approximation (GGA) show a wide variation (∼2 eV), whose origin remains unresolved. Here, we investigate the reasons for this variation by studying the electronic structure of rutile-GeO$_2$ using many-body perturbation theory within the GW framework. The bandgap as well as valence bandwidth at Γ-point of rutile phase shows a strong dependence on volume change, which is independent of bandgap underestimation problem of LDA/GGA. This strong dependence originates from a change in hybridization among O-$p$ and Ge-($s$ and $p$) orbitals. Furthermore, the parabolic nature of first conduction band along X-Γ-M direction changes towards a linear dispersion with volume expansion.

Publication
The Journal of Chemical Physics 143, 064703 (2015).
Date
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