Publications

Displaying 51 - 53 of 53

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

July 12, 2017

Author(s)

Kamal Choudhary, Irina Kalish, Ryan Beams, Francesca M. Tavazza

In this work, we introduce a simple criterion to identify two-dimensional (2D) materials based on the comparison between experimental lattice constant and lattice constant mainly obtained from Materials-Project (MP) density functional theory (DFT)

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

January 31, 2017

Author(s)

Kamal Choudhary, Faical Y. Congo, Chandler A. Becker, Francesca M. Tavazza

Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such

Identification of the Crystal Symmetry in 1T' MoTe2 with Polarization-Resolved Second Harmonic Generation and Raman Scattering

October 13, 2016

Author(s)

Ryan Beams, Luiz Gustavo Cancado, Sergiy Krylyuk, Irina Kalish, Berc Kalanyan, Arunima Singh, Kamal Choudhary, Patrick Vora, Francesca M. Tavazza, Albert Davydov, Stephan J. Stranick

We study the crystal symmetry properties of few-layer 1T' MoTe2 using the polarization dependence of the second harmonic generation (SHG) and Raman scattering. Bulk 1T' MoTe2 is know to be inversion symmetric, however, we nd that the inversion symmetry is

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