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Electrochemically Top Gated Graphene: Monitoring Dopants by Raman Scattering
A. Das, S. Pisana, S. Piscanec +8
We demonstrate electrochemical top gating of graphene by using a solid polymer electrolyte. This allows to reach much higher electron and hole doping than standard back gating. In-…
Soft Modes at the Stacking Faults in SiC Crystals
Tiju Thomas, Dhananjai Pandey, Umesh V. Waghmare
We use first-principles calculations based on density functional theory to determine and understand the driving force of the observed stacking fault expansion in SiC. We verify the…
Ferroelectric Phase Transitions in Ultra-thin Films of BaTiO3
Jaita Paul, Takeshi Nishimatsu, Y. Kawazoe +1
We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO sandwiched between short-circuited electrodes to determine and understand effects o…
Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study
Nirat Ray, Umesh V. Waghmare
We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R La…
Frequency shift of optical phonons in doped graphene layers
Srijan Kumar Saha, U. V. Waghmare, H. R. Krishnamurthy +1
We use first-principles density-functional calculations to determine the frequency shift of the A- phonon (Raman D band) in monolayer graphene, as a function of the c…
Bond Stiffening in Nanoclusters and its Consequences
Raghani Pushpa, Umesh Waghmare, Shobhana Narasimhan
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is dec…