43 citations · 49 across the 2 of their papers we have counts for
11 papers
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…