U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Search Publications by: Kevin Garrity (Fed)

Search Title, Abstract, Conference, Citation, Keyword or Author
Displaying 26 - 43 of 43

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