Publications

Displaying 1 - 25 of 44

Spin-lattice entanglement in CoPS3

June 10, 2025

Author(s)

Angela Hight Walker, Kevin Garrity, Rebecca Dally

Complex chalcogenides in the MPS3 family of materials (M = Mn, Fe, Co, and Ni) display remarkably different phase progressions depending upon the metal center orbital filling, character of the P–P linkage, and size of the van der Waals gap. There is also a

InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Learning

May 23, 2024

Author(s)

Kamal Choudhary, Kevin Garrity

We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a first step, we benchmark OptB88vdW generalized gradient approximation (GGA)

Ring-exchange interaction effects on magnons in the Dirac magnet CoTiO3

May 21, 2024

Author(s)

Yufei Li, Thuc Mai, Mohammed Karaki, Evan Jasper, Kevin Garrity, Chase Lyon, Daniel Shaw, Timmothy DeLazzer, Adam Biacchi, Rebecca Dally, Daniel Heligman, Jared Gdanski, Tehseen Adel, Maria Munoz, Alex Giovannone, Amit Pawbake, Clement Faugeras, Jeffrey Simpson, Kate Ross, Nandini Trivedi, Yuanming Lu, Angela R. Hight Walker, Rolando Valdes Aguilar

In magnetically ordered materials with localized electrons, it has been known for a long time [1–3] that the fundamental interactions are due to exchange of electrons. In most cases only the interaction between pairs of spins in neighboring atoms is taken

JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

May 7, 2024

Author(s)

Kamal Choudhary, Daniel Wines, Kevin Garrity, aldo romero, Jaron Krogel, Kayahan Saritas, Panchapakesan Ganesh, Paul Kent, Pascal Friederich, Vishu Gupta, Ankit Agrawal, Pratyush Tiwary, ichiro takeuchi, Robert Wexler, Arun Kumar Mannodi-Kanakkithodi, Avanish Mishra, Kangming Li, Adam Biacchi, Francesca Tavazza, Ben Blaiszik, Jason Hattrick-Simpers, Maureen E. Williams

Reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have

Recent progress in the JARVIS infrastructure for next-generation data-driven materials design

October 18, 2023

Author(s)

Daniel Wines, Ramya Gurunathan, Kevin Garrity, Brian DeCost, Adam Biacchi, Francesca Tavazza, Kamal Choudhary

The Joint Automated Repository for Various Integrated Simulations (JARVIS) infrastructure at NIST is a large-scale collection of curated datasets and tools with more than 80000 materials and millions of properties. JARVIS uses a combination of electronic

Forward and Inverse design of high $T_C$ superconductors with DFT and deep learning

April 21, 2023

Author(s)

Daniel Wines, Kevin Garrity, Tian Xie, Kamal Choudhary

We developed a multi-step workflow for the discovery of next-generation conventional superconductors. 1) We started with a Bardeen–Cooper–Schrieffer (BCS) inspired pre-screening of 55000 materials in the JARVIS-DFT database resulting in 1736 materials with

Fast and Accurate Prediction of Material Properties with Three-Body Tight-Binding Model for the Periodic Table

April 14, 2023

Author(s)

Kevin Garrity, Kamal Choudhary

Parametrized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally only available for a

Designing High-Tc Superconductors with BCS-inspired Screening, Density Functional Theory and Deep-learning

February 13, 2023

Author(s)

Kamal Choudhary, Kevin Garrity

Recent advances in first principles calculations and machine learning techniques allow a systematic search for phonon-mediated superconductors. We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen

Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning

February 13, 2023

Author(s)

Kamal Choudhary, Kevin Garrity, Francesca Tavazza, Ghanshyam Pilania

We develop a computational database, web-apps and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density functional theory (DFT) based lattice-parameters and electronic band-energies for

High-Throughput DFT-Based Discovery of Next Generation Two Dimensional (2D) Superconductors

January 30, 2023

Author(s)

Daniel Wines, Kamal Choudhary, Adam Biacchi, Kevin Garrity, Francesca Tavazza

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional Bardeen–Cooper–Schrieffer (BCS) superconductors. With the recent interest in two-dimensional (2D) superconductors, we extend our previously

Recent Advances in Weyl Semimetal ( MnBi2Se4) and Axion Insulator (MnBi2Te4)

March 25, 2022

Author(s)

Sugata Chowdhury, Kevin Garrity, Francesca Tavazza

Extensive research is currently focused on 2D and 3D magnetic topological insulators (MTIs), as their many novel properties make them excellent candidates for applications in spintronics and quantum computing. Practical MTIs requires a combination of

Computational scanning tunneling microscope image database

December 5, 2021

Author(s)

Kamal Choudhary, Kevin Garrity, Charles Camp, Sergei Kalinin, Rama Vasudevan, Maxim Ziatdinov, Francesca Tavazza

We introduce the systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains data for 716 exfoliable

High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments

April 16, 2021

Author(s)

Kamal Choudhary, Kevin Garrity, Francesca Tavazza, Nirmal Ghimire, Naween Anand

Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation. We use a systematic high-throughput density functional theory to identify magnetic

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls

February 24, 2021

Author(s)

Kevin F. Garrity, Sugata Chowdhury, Francesca Tavazza

MnBi2Te4 has recently been the subject of intensive study, due to the prediction of axion insulator, Weyl semimetal, and quantum anomalous Hall insulator phases, depending on the structure and magnetic ordering. Experimental results have con firmed some

Database of Wannier Tight-binding Hamiltonians using High-throughput Density Functional Theory

February 21, 2021

Author(s)

Kamal Choudhary, Kevin Garrity

We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting Wannier-function

Effects of Octahedral Tilting on the Site of Substitution of Manganese in CaTiO3

January 22, 2021

Author(s)

Russell Maier, Kevin Garrity, Matthew P. Donohue, Andrzej Ozarowski, Igor Levin

Combined electron-paramagnetic-resonance and X-ray absorption spectroscopies with first principles calculations were used to investigate the substitutional behavior of Mn ions in perovskite CaTiO3 ceramics. While transition-metal dopants in perovskite

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