140 citations · 170 across the 3 of their papers we have counts for
3 papers
Spin Spirals in Surface Alloys on Ru(0001): A First-principles Study
Sananda Biswas, Gustav Bihlmayer, Shobhana Narasimhan +1
We have used ab initio density functional theory to compute the magnetic ground states of the surface alloy systems FeAu/Ru(0001) and MnAu/Ru(0001). For both systems, we fi…
Point Defects in Twisted Bilayer Graphene: A Density Functional Theory Study
Kanchan Ulman, Shobhana Narasimhan
We have used ab initio density functional theory, incorporating van der Waals corrections, to study twisted bilayer graphene (TBLG) where Stone-Wales defects or monovacancies are i…
Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study
Brandon C. Wood, Shreyas Y. Bhide, Debosruti Dutta +5
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations t…