Pith. sign in

REVIEW

Complex Ga₂O₃ Polymorphs Explored by Accurate and General-Purpose Machine-Learning Interatomic Potentials

Not yet reviewed by Pith; the record is open.

This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.

SPECIMEN: schema-true, not a live event

T0 review · schema-true

One-sentence machine reading of the paper's core claim.

pith:XXXXXXXX · record.json · timestamp

arxiv 2212.03096 v2 pith:EYYFFP7Z submitted 2022-12-06 cond-mat.mtrl-sci physics.comp-ph

Complex Ga₂O₃ Polymorphs Explored by Accurate and General-Purpose Machine-Learning Interatomic Potentials

classification cond-mat.mtrl-sci physics.comp-ph
keywords mathrmpolymorphscomplexpotentialstransitionaccuracydifferentdisordered
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
0 comments
read the original abstract

$\mathrm{Ga}_{2}\mathrm{O}_{3}$ is a wide-bandgap semiconductor of emergent importance for applications in electronics and optoelectronics. However, vital information of the properties of complex coexisting $\mathrm{Ga}_{2}\mathrm{O}_{3}$ polymorphs and low-symmetry disordered structures is missing. In this work, we develop two types of kernel-based machine-learning Gaussian approximation potentials (ML-GAPs) for $\mathrm{Ga}_{2}\mathrm{O}_{3}$ with high accuracy for $\beta$/$\kappa$/$\alpha$/$\delta$/$\gamma$ polymorphs and generality for disordered stoichiometric structures. We release two versions of interatomic potentials in parallel, namely soapGAP and tabGAP, for excellent accuracy and exceeding speedup, respectively. We systematically show that both the soapGAP and tabGAP can reproduce the structural properties of all the five polymorphs in an exceptional agreement with ab initio results, meanwhile boost the computational efficiency with $5\times10^{2}$ and $2\times10^{5}$ computing speed increases compared to density functional theory, respectively. The results show that the liquid-solid phase transition proceeds in three different stages, a "slow transition", "fast transition" and "only Ga migration". We show that this complex dynamics can be understood in terms of different behavior of O and Ga sublattices in the interfacial layer.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.