202 citations · 324 across the 4 of their papers we have counts for
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Electronic structure of V2O3: Wannier orbitals from LDA-MTO calculations
T. Saha-Dasgupta, O. K. Andersen, J. Nuss +3
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the manifold of…
A local-density approximation for the exchange energy functional for excited states : the band gap problem
Moshiour Rahaman, Shreemoyee Ganguly, Prasanjit Samal +3
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a…
Electronic Structure, Phonons and Dielectric Anomaly in Ferromagnetic Insulating Double Perovskite La2NiMnO6
Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta +1
Using first-principles density functional calculations, we study the electronic and magnetic properties of ferromagnetic insulating double-perovskite compound La2NiMnO6, which has…
Microscopic modeling of a spin crossover transition
Harald O. Jeschke, L. Andrea Salguero, Badiur Rahaman +5
In spin crossover materials, an abrupt phase transition between a low spin state and a high spin state can be driven by temperature, pressure or by light irradiation. Of a special…
Proposed low energy model Hamiltonian for spin-gapped system CuTe2O5
Hena Das, T. Saha-Dasgupta, Claudius Gros +1
Using first-principles electronic structure calculations based on the Nth order muffin tin orbital (NMTO)-downfolding technique, we derived the low-energy spin model for CuTe2O5. O…
Theoretical study of doped-TlMnO and TlMnO under pressure
Molly De Raychaudhury, T. Saha-Dasgupta, D. D. Sarma
Using first-principles density functional based calculations, we study the effect of doping and pressure in manganese based pyrochlore compound,TlMnO that exhibit…