240 citations · 661 across the 12 of their papers we have counts for
12 papers
Electric Field Control of Magnetism of Mn dimer supported on Carbon-doped-h-BN surface
Mihir Ranjan Sahoo, Saroj Kumar Nayak, Kalpataru Pradhan
Using density functional theory we show that the interaction between two Mn atoms can be tuned from anti-ferromagnetic (AFM) to ferromagnetic (FM) state by creating charge dispropo…
Weak electron-phonon coupling in the early alkali atomic wires
Nicholas A. Lanzillo, Saroj K. Nayak
The structural, electronic and vibrational properties of atomic wires composed of the early alkali metals lithium and sodium are studied using density functional perturbation theor…
Giant Quasiparticle Bandgap Modulation in Graphene Nanoribbons Supported on Weakly Interacting Surfaces
Xueping Jiang, Neerav Kharche, Paul Kohl +5
In general, there are two major factors affecting bandgaps in nanostructures: (i) the enhanced electron-electron interactions due to confinement and (ii) the modified self-energy o…
Temperature-dependent Phonon Shifts in Monolayer MoS2
Nicholas Lanzillo, A. Glen Birdwell, Matin Amani +9
We present a combined experimental and computational study of two-dimensional molybdenum disulfde (MoS2) and the effect of temperature on the frequency shifts of the Raman-active E…
Electronic structure of oxygen-functionalized armchair graphene nanoribbons
Adam J. Simbeck, Deyang Gu, Neerav Kharche +3
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theo…
Quasiparticle bandgap engineering of graphene and graphone on hexagonal boron nitride substrate
Neerav Kharche, Saroj K. Nayak
Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, grap…