161 citations · 418 across the 14 of their papers we have counts for
15 papers
First principles study of bimetallic NiAg nano-clusters ( 013) : Structural, mixing, electronic and magnetic properties
Soumendu Datta, A. K. Raychaudhuri, Tanusri Saha-Dasgupta
Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimet…
Study of morphology effects on magnetic interactions and band gap variations for 3 late transition metal bi-doped ZnO nano structures by hybrid DFT calculations
Soumendu Datta, Gopi Chandra Kaphle, Sayan Baral +1
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two m…
Enhanced magnetism of Cu clusters capped with N and endohedrally doped with Cr
Soumendu Datta, Radhashyam Banerjee, Abhijit Mookerjee
The focus of our work is on the production of highly magnetic materials out of Cu clusters. We have studied the relative effects of N-capping as well as N mono-doping on the struct…
First principles study of electronic structure for cubane-like and ring-shaped structures of M4O4, M4S4 clusters (M = Mn, Fe, Co, Ni, Cu)
Soumendu Datta, Badiur Rahaman
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable iso…
MnTc nanoalloy clusters obey Vegard's law : A first principles prediction
Soumendu Datta, Tanusri Saha-Dasgupta
With a view to gain an understanding about the alloying tendency of bimetallic nano alloy clusters of isoelectronics constituents, we studied the structural and mixing behaviors of…
Ab initio study of structural stability of small 3 late transition metal clusters : Interplay of magnetization and hybridization
Soumendu Datta, Mukul Kabir, Tanusri Saha-Dasgupta
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3 late transition metals. We consider the relative…