Relaxed structures from computational study on the band structure of MoSTe Janus nanotubes

dataset

posted on 2021-01-14, 09:26 authored by August Edwards Guldberg Mikkelsen, Ivano Eligio CastelliIvano Eligio Castelli, Felix Tim Bölle, Tejs VeggeTejs Vegge, Kristian Sommer ThygesenKristian Sommer Thygesen

A database file containing the relaxed structures used in the computational study "Band structure of MoSTe Janus nanotubes", Phys. Rev. Materials 5, 014002, https://doi.org/10.1103/PhysRevMaterials.5.014002

Funding

Controlling light-matter interactions by quantum designed 2D materials

European Research Council

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Special Competence Initiative Autonomous Materials Discovery - AiMade (http://aimade.org/)

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Keywords

nanotubes band structure computational physics density functional theory low-dimensional materials MoSTe 2D Janus layers Computational Physics

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CC BY 4.0