42 citations · 147 across the 24 of their papers we have counts for
25 papers
Computational design of novel MAX phase alloys for potential hydrogen storage media combining first principles and cluster expansion methods
Pritam Das, Krishnamohan Thekkepat, Young-Su Lee +2
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based…
Can magneto-transport properties provide insight into the functional groups in semiconducting MXenes?
Namitha Anna Koshi, Anup Kumar Mandia, Bhaskaran Muralidharan +2
The Hall scattering factor of Sc2CF2, Sc2CO2 and Sc2C(OH)2 is calculated using Rode's iterative approach by solving the Boltzmann transport equation. This is carried out in conjunc…
A new palladium alloy with near-ideal hydrogen storage performance
Pritam Das, Young-Su Lee, Seung-Cheol Lee +1
Hydrogen-based fuels demand high-density storage that can operate under ambient temperatures. Pd and its alloys are the most investigated metal hydrides for hydrogen fuel cell appl…
Surface-oxygen-passivation driven large anomalous Hall conductivity (AHC) in nitride MXenes: Can AHC be a tool to determine functional groups in 2D ferro(i)magnets?
Ajit Jena, Seung-Cheol Lee, Satadeep Bhattacharjee
Identifying the existence of specific functional groups in MXenes is a difficult topic that has perplexed researchers for a long time. We show in this paper that in the case of mag…
Pressure induced isostructural phase transition in biskyrmion host hexagonal MnNiGa
Anupam K. Singh, Parul Devi, Ajit K. Jena +5
Magnetic skyrmions are vortex-like spin textures, which can be manipulated by external stress or pressure via magnetoelastic effects. Here, we present the observation of isostructu…
Electrical and magneto transport in 2D semiconducting MXene Ti2CO2
Anup Kumar Mandia, Namitha Anna Koshi, Bhaskaran Muralidharan +2
The Hall scattering factor is formulated using Rode's iterative approach to solving the Boltzmann transport equation in such a way that it may be easily computed within the scope o…
Silicene for flexible electronics
Swastik Sahoo, Abhinaba Sinha, Namitha Anna Koshi +3
The outstanding properties of graphene have laid the foundation for exploring graphene-like two-dimensional systems, commonly referred to as 2D-Xenes. Amongst them, silicene is a f…
Atomic disorder and Berry phase driven anomalous Hall effect in Co2FeAl Heusler compound
Gaurav K. Shukla, Ajit K. Jena, Nisha Shahi +10
Co2-based Heusler compounds are the promising materials for the spintronics application due to their high Curie temperature, large spin-polarization, large magnetization density, a…
Identifying the critical surface descriptors responsible for the appearance of negative slopes in the adsorption energy scaling relationships
Swetarekha Ram, Seung-Cheol Lee, Satadeep Bhattacharjee
Adsorption energy scaling relationships have now developed beyond their original form, which was more targeted towards the optimization of catalytic sites and the reduction of comp…
Probing Photo-excited Charge Carrier Trapping and Defect Formation in Synergistic Doping of SrTiO3
Namitha Anna Koshi, Dharmapura H K Murthy, Sudip Chakraborty +2
Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to…
CrysXPP:An Explainable Property Predictor for Crystalline Materials
Kishalay Das, Bidisha Samanta, Pawan Goyal +3
We present a deep-learning framework, CrysXPP, to allow rapid prediction of electronic, magnetic and elastic properties of a wide range of materials with reasonable precision. Alth…
Population Analysis with Wannier Orbitals
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee +1
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their intera…
Tuning the lattice thermal conductivity in Bismuth Telluride through Cr-doping
Ajit Jena, Seung-Cheol Lee, Satadeep Bhattacharjee
Decreasing thermal conductivity of a thermoelectric material is always a prerequisite for its potential application. Using first-principle calculations, we examine the magnetism in…
Cooperation and competition between magnetism and chemisorption
Satadeep Bhattacharjee, Seung-Cheol Lee
Chemisorption on ferromagnetic and non-magnetic surfaces is discussed within the Newns-Anderson-Grimley model along with the Stoner model of ferromagnetism. In the case of ferromag…
Scaling relation for the adsorption energies at bimetallic magnetic surfaces: Role of surface magnetic moment and work-function
Swetarekha Ram, Seung-Cheol Lee, Satadeep Bhattacharjee
The scaling relationships between the adsorption energies of different reaction intermediates have a tremendous effect in the field of surface science, particularly in predicting n…
Gallium-Boron-Phosphide (GaBP): A New III-V Semiconductor for photovoltaics
Upendra Kumar, Sanjay Nayak, Soubhik Chakrabarty +2
Using machine learning (ML) approach, we unearthed a new III-V semiconducting material having an optimal bandgap for high efficient photovoltaics with the chemical composition of G…
AMMCR: Ab-initio model for mobility and conductivity calculation by using Rode Algorithm
Anup Kumar Mandia, Bhaskaran Muralidharan, Jung-Hae Choi +2
We present a module to calculate the mobility and conductivity of semi-conducting materials using Rode's algorithm. This module uses a variety of electronic structure inputs derive…
Inducing half metallicity with alloying in Heusler Compound CoFeMnSb
Upendra Kumar, P. V. Sreenivasa Reddy, Satadeep Bhattacharjee +1
First principles studies were performed in order to find out the possibility of inducing half-metallicity in Heusler Compound CoFeMnSb, by means of alloying it with 3d-transition m…
Cu-substituted Fe2P: An emerging candidates for magnetic RAM application
Enamullah, S. Bhat, Seung-Cheol Lee +1
We propose that Cu-substituted FeP, (FeCu)P (), to be an outstanding contender for the STT-MRAM application. Using first principles based calculatio…
Uncovering the puzzle of complex magnetism in Fe16N2: a first-principles based study
Satadeep Bhattacharjee, Seung-Cheol Lee
The electronic structure and magnetic exchange interactions in pure and V-doped Fe16N2 are studied within the framework of density functional theory. The Curie temperatures were ob…
Ab-initio semi-classical electronic transport in ZnSe: The role of inelastic scattering mechanisms
Anup Kumar Mandia, Renuka Patnaik, Bhaskaran Muralidharan +2
We present a detailed ab-initio study of semi-classical transport in n-ZnSe using Rode's iterative method. Inclusion of ionized impurity, piezoelectric, acoustic deformation and po…
Role of zero-point effects in stabilizing the ground state structure of bulk Fe2P
Soumya S. Bhat, Kapil Gupta, Satadeep Bhattacharjee +1
Structural stability of Fe2P is investigated in detail using first-principles calculations based on density functional theory. While the orthorhombic C23 phase is found to be energ…
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…
An improved d-band model of the catalytic activity of magnetic transition metal surfaces
Satadeep Bhattacharjee, Umesh V Waghmare, S. C. Lee
The d-band center model of Hammer and Nørskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this mo…