Nature

First-Principles Calculations of Mechanical and Thermodynamic Properties

First-principles calculations, rooted in quantum mechanics and executed without recourse to empirical parameters, provide a robust framework for predicting the mechanical and thermodynamic properties ...

Establishing design principles for achieving ultralow thermal conductivity via controlled chemical disorder

A major challenge in thermal-management and thermal-insulation technologies, across multiple industries, is the lack of ...
Nature

Mechanical Properties and First-Principles Calculations of Superhard Materials

The exploration of superhard materials has seen significant advances through the integration of experimental techniques and first-principles calculations. Such computational methods, based on quantum ...
EurekAlert!

Defect engineering in two-dimensional materials for photocatalysis: A mini-review of first-principles design

Two-dimensional (2D) materials show great promise for photocatalysis, a key technology for sustainable energy solutions like water splitting. However, optimizing their performance requires precise ...