2 papers
cond-mat.mtrl-sci2022
Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
Alexander N. Rudenko, Swagata Acharya, Ferenc Tasnádi +5
Crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups [Ji et…
cond-mat.mtrl-sci2020
Elinvar effect in Ti simulated by on-the-fly trained moment tensor potential
Alexander V. Shapeev, Evgeny V. Podryabinkin, Konstantin Gubaev +2
A combination of quantum mechanics calculations with machine learning (ML) techniques can lead to a paradigm shift in our ability to predict materials properties from first princip…