107 citations · 136 across the 5 of their papers we have counts for
5 papers
Oxygen Vacancy Formation Energy in Metal Oxides: High Throughput Computational Studies and Machine Learning Predictions
Bianca Baldassarri, Jiangang He, Abhijith Gopakumar +5
The oxygen vacancy formation energy () governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functi…
Identification of High-Dielectric Constant Compounds from Statistical Design
Abhijith Gopakumar, Koushik Pal, Chris Wolverton
The discovery of high-dielectric materials is crucial to increasing the efficiency of electronic devices and batteries. Here, we report three previously unexplored materials with v…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
Descriptors for thermal expansion in solids
Joseph T. Schick, Abhijith M. Gopakumar, Andrew M. Rappe
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling t…
Investigating Anomalous Thermal Expansion of Copper Halides by Inelastic Neutron Scattering and Ab-inito Phonon Calculations
Abhijith M. Gopakumar, M. K. Gupta, R. Mittal +2
We investigate detailed lattice dynamics of copper halides CuX (X=Cl, Br, I) using neutron inelastic scattering measurements and ab-initio calculations aimed at a comparative study…