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Search Publications by: Kevin Garrity (Fed)

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Displaying 1 - 21 of 21

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

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

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

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

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

November 12, 2020
Author(s)
Kamal Choudhary, Kevin Garrity, Andrew C. Reid, Brian DeCost, Adam Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, Aaron Kusne, Andrea Centrone, Albert Davydov, Francesca Tavazza, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei Kalinin, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, David Vanderbilt, Karin Rabe
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques

Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3

August 3, 2020
Author(s)
Amber D. McCreary, Thuc T. Mai, Franz Utermohlen, Jeffrey R. Simpson, Kevin F. Garrity, Xiaozhou Feng, Dmitry Shcherbakov, Yanglin Zhu, Jin Hu, Daniel Weber, Kenji Watanabe, Takashi Taniguchi, Joshua Goldberger, Zhiqiang Mao, Chun Ning Lau, Yuanming Lu, Nandini Trivedi, Rolando Valdes Aguilar, Angela R. Hight Walker
The discovery of 2-dimensional (2D) materials, such as CrI3, that retain magnetic ordering down to monolayer thickness, and even more have layer-dependent magnetic properties has led to a plethora of research in 2D magnetism. Here, we report a magneto

High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses

May 27, 2020
Author(s)
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma, Adam J. Biacchi, Francesca M. Tavazza, Angela R. Hight Walker
In this work, combining high-throughput (HT) density functional perturbation theory and supervised machine learning approaches, we explored the territory of compounds with interesting infrared, piezoelectric and dielectric properties. We have computed Γ

Data-driven Discovery of 3D and 2D Thermoelectric Materials

June 26, 2018
Author(s)
Kamal Choudhary, Kevin Garrity, Francesca Tavazza
Abstract: In this work, we perform a systematic search for high-efficiency, three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT) calculations. Out of

High-throughput first principles search for new ferroelectrics

January 31, 2018
Author(s)
Kevin F. Garrity
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start with non-polar

First principles search for n-type oxide thermoelectrics

July 15, 2016
Author(s)
Kevin F. Garrity
Oxides have many potentially desirable characteristics for thermoelectric materials, including low cost and stability at high temperatures, but thus far there are few known high zT n-type oxide thermoelectrics. In this work, we use high-throughput first