Nature

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

High-throughput first-principles calculations using Density Functional Theory (DFT) are finding wide use for screening over candidate materials for a variety of potential applications 1,2,3. Such ...
Nature

Automated image acquisition and analysis of graphene and hexagonal boron nitride from pristine to highly defective and amorphous structures

Defect-engineered and even amorphous two-dimensional (2D) materials have recently gained interest due to properties that differ from their pristine counterparts. Since these properties are highly ...