The study identifies a previously unreported 1×2 surface reconstruction on β-Ga₂O₃(001) formed by paired GaO₄ tetrahedra that remains stable across wide oxygen and gallium chemical potential ranges and matches experimental STEM images.
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A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
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$\beta$-Ga$_2$O$_3$(001) surface reconstructions from first principles and experiment
The study identifies a previously unreported 1×2 surface reconstruction on β-Ga₂O₃(001) formed by paired GaO₄ tetrahedra that remains stable across wide oxygen and gallium chemical potential ranges and matches experimental STEM images.
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Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.