8 citations · 8 across the 6 of their papers we have counts for
5 papers · 1 filter
Interpretable Graph Neural Networks for Classifying Structure and Magnetism in Delafossite Compounds
Jovin Ryan Joseph, Do Hoon Kiem, Sinchul Yeom +1
Delafossites (ABC2, where A and B are metals and C is a chalcogen) are a versatile family of quantum materials and layered oxides/chalcogenides whose properties are highly sensitiv…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Improved Electrical Conductivity of Copper and Nitrogen Functionalized Carbon Nanotubes
Mina Yoon, German D. Samolyuk, Kai Li +2
In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study t…
Exploring interlayer coupling in the twisted bilayer PtTe
Jeonghwan Ahn, Seoung-Hun Kang, Mina Yoon +1
We have investigated interlayer interactions in the bilayer PtTe system, which influence the electronic energy bands near the Fermi levels. Our diffusion Monte Carlo (DMC) ca…
Theoretical investigation of delafossite-Cu2ZnSnO4 as a promising photovoltaic absorber
Seoung-Hun Kang, Myeongjun Kang, Sang Woon Hwang +4
In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such mater…