Nature

First-Principles Investigations of Mechanical and Electronic Properties

First-principles methods, particularly density functional theory, have become indispensable for probing the fundamental origins of mechanical resilience and electronic behaviour in crystalline ...
Nature

First-Principles Studies of Optical and Electronic Properties in 2D Materials

First-principles investigations of two-dimensional (2D) materials have established a quantitative framework for understanding and predicting electronic band structures, optical absorption spectra and ...