3 papers
cond-mat.mtrl-sci2026
Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang +5
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlati…
cond-mat.mtrl-sci2025
Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials
Harshan Reddy Gopidi, Alae Eddine Lakraychi, Abhishek A. Panchal +9
The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energ…
cond-mat.mtrl-sci2025
Phase Behavior and Ion Transport in Lithium-Niobium-Tantalum Oxide Alloys
Hengning Chen, Zeyu Deng, Gopalakrishnan Sai Gautam +2
Lithium niobate-tantalate mixtures have garnered considerable interest for their ability to merge the desirable properties of both end members, enabling diverse high-value applicat…