471 citations · 3.4k across the 39 of their papers we have counts for
40 papers
Revealing low-energy surfaces of multinary compounds by controlling surface coordination environments
Weihang Xie, Harshan Reddy Gopidi, Zhengyu Liu +5
When modeling surfaces of multinary compounds, conventional cleavage planes often cut through strongly bonded polyhedra, resulting in unphysical surface energies. Here, we introduc…
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…
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…
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…
Thermodynamics of Sodium-Lead Alloys for Negative Electrodes from First-Principles
Damien K. J. Lee, Zeyu Deng, Gopalakrishnan Sai Gautam +1
Metals, such as tin, antimony, and lead (Pb) have garnered renewed attention for their potential use as alloyant-negative electrode materials in sodium (Na)-ion batteries (NIBs). D…
Exploring material compositions for synthesis using oxidation states
Maung Thway, Andy Paul Chen, Haiwen Dai +9
Recent advances in machine learning techniques have made it possible to use high-throughput screening to identify novel materials with specific properties. However, the large numbe…