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Excitonic properties of F-centers in -alumina from First Principles Calculation
Tathagata Biswas, Manish Jain
We use state-of-the art GW-BSE formalism to study electronic structure and optical properties of oxygen vacancies in -alumina. Many body perturbation theory within GW approximat…
Polarization discontinuity driven two dimensional electron gas at AMoO/BMoO (A, B : Zn,Mg,Cd) interfaces
Tathagata Biswas, Manish Jain
We prospose a novel heterostructure system consisting of compounds with chemical formula AMoO (A, B : Zn,Mg,Cd) that can host a two dimensional electron/hole gas (2DEG/…
Opening of large band gap in metallic carbon nanotubes by mannose functionalized dendrimers: Experiments and theory
K. S. Vasu, Debabrata Pramanik, Sudipta Kundu +5
Despite many theoretical schemes, the direct experimental observation of supramolecular control on band gap opening in single-walled carbon nanotubes (SWNT) is still lacking. We re…
PASTA: Python Algorithms for Searching Transition stAtes
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee +1
Chemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. Changing the energy barrier along the react…
Ultraflat bands and shear solitons in Moiré patterns of twisted bilayer transition metal dichalcogenides
Mit H. Naik, Manish Jain
Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using…
Temperature Dependent Layer Breathing Modes in Two Dimensional Materials
Indrajit Maity, Prabal K Maiti, Manish Jain
Relative out of plane displacements of the constituent layers of two dimensional materials gives rise to unique low frequency breathing modes. By computing the height-height correl…