5 papers · 1 filter
Fine-Tuned Machine-Learned Interatomic Potentials for Structural and Vibrational Properties of Twisted 2D Materials
Viet-Anh Tran, Viet-Hung Nguyen, Wei Chen +2
Twisted van der Waals bilayers form moiré superlattices whose structural and vibrational properties are highly sensitive to variations in local stacking registry and the degree of…
Short-range order in the CoCrFeMnNi high-entropy alloy from cluster expansion
Wei Chen, Gian-Marco Rignanese, Geoffroy Hautier
We investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analys…
Do Small Hole Polarons Form in Bulk Rutile TiO?
Shay McBride, Wei Chen, Tanja Cuk +1
Hole transport and localization through small polarons is essential to the performance of TiO in photocatalysis applications. The existence of small hole polaron in bulk rutile…
Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles
Wei Chen, Gian-Marco Rignanese, Jifeng Liu +1
We investigate the native point defects in the long-wavelength infrared (LWIR) detector material HgCdTe using a dielectric-dependent hybrid density functional com…
A substitutional quantum defect in WS discovered by high-throughput computational screening and fabricated by site-selective STM manipulation
John C. Thomas, Wei Chen, Yihuang Xiong +21
Point defects in two-dimensional materials are of key interest for quantum information science. However, the space of possible defects is immense, making the identification of high…