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Tunna Baruah on Muck Rack

Tunna Baruah

As seen in: Royal Society of Chemistry, Journal of Chemical Physics
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Articles

Polarizability of Polymers Using One-Electron Self-Interaction-Corrected Density Functional Methods

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By Prakash Mishra, Peter Ufondu, Tunna Baruah, Yoh Yamamoto
| dx.doi.org
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Magnetic properties of CrX3 (X=Cl,Br,I) monolayers in excited states

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By Prakash Mishra, Tunna Baruah
| Royal Society of Chemistry Verified
Magnetic properties of CrX3 (X=Cl,Br,I) monolayers in excited states The presence of intrinsic ferromagnetism in a new class of magnetic semiconductor CrX3 (X=Cl, Br, I) in reduced dimension is associated with magnetic anisotropy energy (MAE). MAE is relevant for the magnetic order of CrX3 . The control of magnetism in such 2D materials through external stimuli is gaining importance in view of potential technological applications.
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Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

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By Tunna Baruah, Luis Basurto, Mark R. Pederson, Der-you Kao
| Journal of Chemical Physics Verified
We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C60, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy.
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