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

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

Abstract We introduce a simple criterion to identify two-dimensional (2D) materials based on the comparison between experimental lattice constants and lattice constants mainly obtained from Materials-Project (MP) density functional theory (DFT) calculation repository. Specifically, if the relative d...

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Bibliographic Details
Main Authors: Kamal Choudhary, Irina Kalish, Ryan Beams, Francesca Tavazza
Format: article
Language:EN
Published: Nature Portfolio 2017
Subjects:
Medicine
R
Science
Q
Online Access:https://doaj.org/article/cf7ceb3464a94a8cad0d53c3123d99c3
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