Short range potential parameters and electronic polarizabilities of β-Ga₂O₃

Abstract

In this work we formulate and build algorithms based on the modified polarizable point ion model for simulating low symmetry perfect crystals in order to study the interionic interactions of the constituent ions. A set of potential parameters and electronic polarizabilities are computed for monoclinic β-Ga 2 O 3 by optimizing the crystal with respect to the structural parameters and the static dielectric constant. The calculated polarizabilities of the participating ions are found to be significantly lower in the crystal environment than the free ion values. Stability of the optimized crystal has been verified by testing the positive definiteness of the Hessian matrix.

Review—RF Sputtered Films of Ga2O3

“…61 This phase of gallium oxide is known to exhibit ferroelectricity, pyroelectric properties and large spontaneous polarization, and thus could be used in hetero-structure field effect transistors. 42,62…”

Current State of Ga2O3-Based Electronic and Optoelectronic Devices. Brief Review

“…Hexagonal -Ga 2 O 3 has a band gap of about 4.9 eV (calculated using a direct band gap fitting formula) [16], which is comparable to the band gap of the well-known GaN and SiC [17]. Various authors have shown ferroelectric [18] and pyroelectric properties of the epsilon phase, as well as large spontaneous polarization [19].…”

Interfacial thermal transport of graphene/β-Ga2O3 heterojunctions: a molecular dynamics study with a self-consistent interatomic potential

“…In previous studies, several interatomic potentials for b-Ga 2 O 3 have been developed. [30][31][32][33] Bush et al 30 proposed a set of Ga and O parameters through fitting the lattice properties of a series of binary metal oxides. Blanco et al 31 developed a potential for studying the energy and migration of point defects in b-Ga 2 O 3 .…”

“…37 Sahariah et al formulated and built algorithms for the simulation of low-symmetry perfect crystals using the modified polarizable point ion (MPPI) model, in which the rigid ion model with a Buckingham potential was adopted. But the rigid ion model was selected just for obtaining the initial parameter guess of MPPI calculation, 33 and fundamental lattice characteristics of b-Ga 2 O 3 could not be exhibited in their work.…”