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cond-mat.mtrl-sci2019
High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma +3
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoe…
cond-mat.mtrl-sci2018
High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields
Kamal Choudhary, Adam J. Biacchi, Supriyo Ghosh +3
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diff…