activity
20152022
most citedOrigin of non-linear piezoelectricity in III-V semiconductors: Internal strain and bond ionicity from hybrid-functional density functional theory

52 citations · 57 across the 4 of their papers we have counts for

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physics.comp-ph2019

Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials

Miguel A. Caro

We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bartók et al., Phys. Rev. B 87, 184115 (2013)]. O…

physics.comp-ph2018

Hybrid functional study of non-linear elasticity and internal strain in zincblende III-V materials

Daniel S. P. Tanner, Miguel A. Caro, Stefan Schulz +1

We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic…