160 citations · 559 across the 23 of their papers we have counts for
16 papers · 1 filter
Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
Sk Mujaffar Hossain, Namitha Anna Koshi, Seung-Cheol Lee +2
Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode m…
Ab-initio Study of Electronic and Lattice Dynamical Properties of monolayer ZnO under Strain
Saumen Chaudhuri, A. K. Das, G. P. Das +1
First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of mo…
Strain Driven Anomalous Anisotropic Enhancement in the Thermoelectric Performance of monolayer MoS
Saumen Chaudhuri, Amrita Bhattacharya, A. K. Das +2
First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of m…
Strain induced effects on the electronic and phononic properties of 2H and 1T monolayer MoS
Saumen Chaudhuri, A. K. Das, G. P. Das +1
First-principles calculations, within the framework of density functional theory, have been performed on the well-studied 2H and the less explored 1T phase of single-lay…
First principles design of divacancy defected graphene nanoribbon based rectifying and negative differential resistance device
Soubhik Chakrabarty, A. H. M. Abdul Wasey, Ranjit Thapa +1
We have elaborately studied the electronic structure of 555-777 divacancy (DV) defected armchair edged graphene nanoribbon (AGNR) and transport properties of AGNR based two-termina…
Quantum size effects in layered VX2 (X=S, Se, Te) materials: Manifestation of metal to semimetal or semiconductor transition
A. H. M. Abdul Wasey, Soubhik Chakrabarty, G. P. Das
Most of the 2D transition metal dichalcogenides (TMDC) are nonmagnetic in pristine form. However, 2D pristine VX2 (X=S, Se, Te) materials are found to be ferromagnetic. Using spin…
Exploring semiconductor substrates for Silicene epitaxy
Amrita Bhattacharya, Saswata Bhattacharya, G. P. Das
We have carried out first-principles based DFT calculation on electronic properties of silicene monolayer on various (111) semi-conducting surfaces. We find that the relative stabi…
Band gap engineering by functionalization of BN sheet
A. Bhattacharya, S. Bhattacharya, G. P. Das
From first principles calculations, we investigate the stability and physical properties of single layer h-BN sheet chemically functionalized by various groups viz. H, F, OH, CH3,…
Strain induced band gap deformation of H/F passivated graphene and h-BN sheet
A. Bhattacharya, S. Bhattacharya, G. P. Das
Strain induced band gap deformations of hydrogenated/fluorinated graphene and hexagonal BN sheet have been investigated using first principles density functional calculations. With…
The third conformer of graphane: A first principles DFT based study
A. Bhattacharya, S. Bhattacharya, C. Majumder +1
We propose, on the basis of our first principles density functional based calculations, a new isomer of graphane, in which the C-H bonds of a hexagon alternate in 3-up, 3-down fash…
Electronic and Structural Analysis of a Stable Hydrogenated BN sheet (BHNH): A First Principles Based Approach
A. Bhattacharya, S. Bhattacharya, C. Majumdar +1
From first-principles density functional calculations, we study the structural and electronic properties of a stable hydrogenated BN sheet, having formula unit BHNH. In the optimiz…
Ferromagnetism in Fe-doped ZnO Nanocrystals: Experimental and Theoretical investigations
Debjani Karmakar, S. K. Mandal, R. M. Kadam +6
Fe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on…
Calculations of spin induced transport in ferromagnets
M. S. Bahramy, P. Murugan, G. P. Das +1
Based on first-principles density functional calculations, a general approach for determining and analyzing the degree of spin polarization (P) in ferromagnets is presented. The ap…
Ab-inito study on different phases of ferromagnetic CeMnNi4
P. Murugan, Abhishek Kumar Singh, G. P. Das +1
Using first-principles density functional calculations, we study the possible phases of CeMnNi and show that the ground state is ferromagnetic. We observed the hexagonal phas…
Ferromagnetism in Cr-doped GaN: A First Principles Calculation
G. P. Das, B. K. Rao, P. Jena
Otherwise antiferromagnetic chromium is shown to couple ferromagnetically when doped into GaN irrespective of whether the host is a crystal or a cluster. The results on the doped c…
An augmented space recursion study of the electronic structure of rough epitaxial overlayers
Biplab Sanyal, Parthapratim Biswas, Abhijit Mookerjee +3
In this communication we propose the use of the Augmented Space Recursion as an ideal methodology for the study of electronic and magnetic structures of rough surfaces, interfaces…