Publications

Displaying 1 - 7 of 7

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

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

Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening

May 7, 2020

Author(s)

Kamal Choudhary, Kevin F. Garrity, Jie Jiang, Ruth Pachter, Francesca M. Tavazza

Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum

High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

June 12, 2019

Author(s)

Kamal Choudhary, Kevin F. Garrity, Francesca M. Tavazza

We present a novel methodology to identify topologically non-trivial materials based on band inversion induced by spin-orbit coupling (SOC) effect. Specifically

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

June 26, 2018

Author(s)

Kamal Choudhary, Kevin F. Garrity, Francesca M. Tavazza

Abstract: In this work, we perform a systematic search for high-efficiency, three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by

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

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

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