6 citations · 12 across the 13 of their papers we have counts for
13 papers · 1 filter
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…
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…
Inverse design for Casimir-Lifshitz force near heterogeneous gapped metal surface
M. Boström, S. Pal, H. R. Gopidi +4
The Casimir-Lifshitz force is calculated between a heterogeneous gapped metal surface and a silica sphere attached to an AFM cantilever tip. We demonstrate that heterogeneous surfa…
Unveiling Defect Physics in Gapped Metals: A Theoretical Investigation into Defect Formation and Electronic Structure Interplay
Harshan Reddy Gopidi, Lovelesh Vashist, Oleksandr I. Malyi
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compens…
Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials
Himanshu Joshi, Mateusz Wlazło, Harshan Reddy Gopidi +1
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the prop…