1.6k citations · 7.9k across the 92 of their papers we have counts for
18 papers · 2 filters
Understanding and reducing deleterious defects in metastable alloy GaAsBi
Guangfu Luo, Shujiang Yang, Glen R. Jenness +3
Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the…
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
Tam Mayeshiba, Henry Wu, Thomas Angsten +5
The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best pract…
First-principles Predictions of Electronic Properties of GaAs1-x-yPyBix and GaAs1-x-yPyBix-based Heterojunctions
Guangfu Luo, Kamran Forghani, Thomas F. Kuech +1
Significant efficiency droop is a major concern for light-emitting diodes and laser diodes operating at high current density. Recent study has suggested that heavily Bi-alloyed GaA…
Factors controlling oxygen migration barriers in perovskites
Tam Mayeshiba, Dane Morgan
Perovskites with fast oxygen ion conduction can enable technologies like solid oxide fuel cells. One component of fast oxygen ion conduction is low oxygen migration barrier. Here w…
Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC
Hao Jiang, Chao Jiang, Dane Morgan +1
Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive searc…
Radiation-induced mobility of small defect clusters in covalent materials
Hao Jiang, Li He, Dane Morgan +2
Although defect clusters are detrimental to electronic and mechanical properties of semiconductor materials, annihilation of such clusters is limited by their lack of thermal mobil…