6 citations · 12 across the 13 of their papers we have counts for
13 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…
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…
Understanding ice and water film formation on soil particles by combining DFT and Casimir-Lifshitz forces
M. Boström, S. Kuthe, S. Carretero-Palacios +7
Thin films of ice and water on soil particles play crucial roles in environmental and technological processes. Understanding the fundamental physical mechanisms underlying their fo…
A knob to tune the Casimir-Lifshitz force with gapped metals
M. Boström, M. Rizwan Khan, H. R. Gopidi +4
The Casimir-Lifshitz interaction, a long-range force that arises between solids and molecules due to quantum fluctuations in electromagnetic fields, has been widely studied in soli…
Physics of band-filling correction in defect calculations of solid-state materials
Harshan Reddy Gopidi, Lovelesh Vashist, Oleksandr I. Malyi
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semi…
Noble gas functional defect with unusual relaxation pattern in solids
Lovelesh, Harshan Reddy Gopidi, Muhammad Rizwan Khan +1
The conventional understanding has always been that noble gases are chemically inert and do not affect materials properties. This belief has led to their use as a standard referenc…
Optical Properties and Electronic Structures of Intrinsic Gapped Metals: Inverse Materials Design Principles for Transparent Conductors
Muhammad Rizwan Khan, Harshan Reddy Gopidi, Oleksandr I. Malyi
Traditional solid-state physics has long correlated the optical properties of materials with their electronic structures. However, recent discoveries of intrinsic gapped metals hav…
Spontaneous off-stoichiometry as the knob to control dielectric properties of gapped metals
Muhammad Rizwan Khan, Harshan Reddy Gopidi, Hamid Reza Darabian +2
Using the first-principles calculations and La3Te4 as an example of an n-type gapped metal, we demonstrate that gapped metals can develop spontaneous defect formation resulting in…
Fermi Level Instability as a Way to Tailor Properties of La3Te4
Muhammad Rizwan Khan, Harshan Reddy Gopidi, Mateusz Wlazło +1
Traditionally, the formation of off-stoichiometric compounds is believed to be the growth effect rather than the intrinsic tendency of the system. However, here, using the example…