A structure map for AB<sub>2</sub> type 2D materials using high-throughput DFT calculations
نویسندگان
چکیده
A structure map for AB2 type monolayers of 3844 compounds is constructed by high-throughput DFT calculations with the symmetry-unconstrained geometry optimizations starting from ferromagnetic 1T, 1H and planar structures as initial states.
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ژورنال
عنوان ژورنال: Materials advances
سال: 2021
ISSN: ['2633-5409']
DOI: https://doi.org/10.1039/d0ma00999g