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Computational design of novel MAX phase alloys for potential hydrogen storage media combining first principles and cluster expansion methods
Pritam Das, Krishnamohan Thekkepat, Young-Su Lee +2
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based…
A new palladium alloy with near-ideal hydrogen storage performance
Pritam Das, Young-Su Lee, Seung-Cheol Lee +1
Hydrogen-based fuels demand high-density storage that can operate under ambient temperatures. Pd and its alloys are the most investigated metal hydrides for hydrogen fuel cell appl…
Spin Channels in Functionalized Graphene Nanoribbons
Giovanni Cantele, Young-Su Lee, Domenico Ninno +1
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompas…
Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
A. A. Mostofi, J. R. Yates, Y. -S. Lee +3
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other…
Cycloaddition Functionalizations to Preserve or Control the Conductance of Carbon Nanotubes
Young-Su Lee, Nicola Marzari
We identify a class of covalent functionalizations that preserves or controls the conductance of single-walled metallic carbon nanotubes. [2+1] cycloadditions can induce bond cleav…
Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
Young-Su Lee, Marco Buongiorno Nardelli, Nicola Marzari
We have combined large-scale, -point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and th…