186 citations · 1k across the 18 of their papers we have counts for
18 papers
High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors
Daniel Wines, Kamal Choudhary, Adam J. Biacchi +2
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superc…
Systematic DFT+U and Quantum Monte Carlo benchmark of magnetic two-dimensional (2D) CrX (X = I, Br, Cl, F)
Daniel Wines, Kamal Choudhary, Francesca Tavazza
The search for two-dimensional (2D) magnetic materials has attracted a great deal of attention because of the experimental synthesis of 2D CrI, which has a measured Curie tempe…
Designing High-Tc Superconductors with BCS-inspired Screening, Density Functional Theory and Deep-learning
Kamal Choudhary, Kevin Garrity
We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen Cooper Schrieffer inspired pre-screening of 1736 materials with high Deb…
Fast and Accurate Prediction of Material Properties with Three-Body Tight-Binding Model for the Periodic Table
Kevin F. Garrity, Kamal Choudhary
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and s…
High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments
Kamal Choudhary, Kevin F. Garrity, Nirmal J. Ghimire +2
Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few…
Predicting Anomalous Quantum Confinement Effect in van der Waals Materials
Kamal Choudhary, Francesca Tavazza
Materials with van der Waals-bonding are known to exhibit quantum confinement effect, in which the electronic bandgap of the three-dimensional (3D) realization of a material is low…
Data-driven Discovery of 3D and 2D Thermoelectric Materials
Kamal Choudhary, Kevin Garrity, Francesca Tavazza
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport…
High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage
Kamal Choudhary, Kevin F. Garrity, Francesca Tavazza
We present a novel methodology to identify topologically non-trivial materials based on band inversion induced by spin-orbit coupling (SOC) effect. Specifically, we compare the den…
Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations
Kamal Choudhary, Francesca Tavazza
In this work, we developed an automatic convergence procedure for k-points and plane wave cut-off in density functional (DFT) calculations and applied it to more than 30000 materia…
Machine learning with force-field inspired descriptors for materials: fast screening and mapping energy landscape
Kamal Choudhary, Brian DeCost, Francesca Tavazza
We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for…
Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
Kamal Choudhary, Qin Zhang, Andrew C. E. Reid +6
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the Opt…
Elastic properties of bulk and low-dimensional materials using Van der Waals density functional
Kamal Choudhary, Gowoon Cheon, Evan Reed +1
In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the tr…
High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields
Kamal Choudhary, Adam J. Biacchi, Supriyo Ghosh +3
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diff…
Effective Mass in Bose-Einstein Condensation in the Bound State and Phonon Propagation in the Unbound States
Asis. K. Bandyopadhyay, Atrayee Bhattacharya, Kamal Choudhary +1
The dark and bright solitons in different systems are already known in Klein-Gordon lattice. Instead of an external driving force, if the intrinsic field is only considered, then t…
Non-Linear Modes in Lithium Niobate Ferroelectrics with niobium antisite defects
Atrayee Bhattacharya, Kamal Choudhary, Santanu Das +2
Ferroelectric belongs to an important class of materials showing very interesting nonlinear optical properties that have a variety of application in photonic devices In a discrete…
Computational Design Of Surfaces, Nanostructures and Optoelectronic Materials
Kamal Choudhary
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), plana…
Identification of Potential Replacement Materials for Lead in CH3NH3PbI3 using First Principle Calculations
Kamal Choudhary
There is a need for replacement material for lead due to its toxicity in organic-inorganic hybrid halide to facilitate its wide range photovoltaic applications. Here, first-princip…
Temperature-driven band inversion in PbSnSe: Optical and Hall-effect studies
Naween Anand, Zhiguo Chen, Sanal Buvaev +7
Optical and Hall-effect measurements have been performed on single crystals of PbSnSe, a IV-VI mixed chalcogenide. The temperature dependent (10--300 K) reflectan…