Physics World

First-principles calculations shed light on semiconductor defects

Formation of defect-pairs in GaN under high-energy particle irradiation. Courtesy: S Chen Gallium nitride (GaN) is the world’s second-favourite semiconductor, present in devices ranging from ...
EurekAlert!

Structures and mechanical properties of high-entropy carbides ceramics calculated based on first-principles

This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...
Phys.org

Research news on First-principles calculations

First-principles calculations are computational techniques that determine the properties of materials or molecular systems directly from fundamental physical laws, typically quantum mechanics, without ...
EurekAlert!

First principles calculations informing machine learning framework and visualization system for rapid and generalized gas response prediction in black phosphorus sensors (IMAGE)

An integrated framework combining first-principles calculations and machine learning was developed to predict gas-sensing performance. Key descriptors such as adsorption energy, adsorption distance, ...
ISA

Author Q&A: Nonlinear Model-Based Control - Using First-Principles Models in Process Control

Author Dr. R. Russell Rhinehart discusses his new book, Nonlinear Model-Based Control: Using First-Principles Models in Process Control, and explains why nonlinear first-principles models should be ...