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Potential new candidates for hard materials within the ternary XC₃N₃ (X = B, Al, Ga) stoichiometry

Betranhandy, E. ; Matar, S.F. ; Weihrich, Richard ; Demazeau, G.


Starting from formerly investigated graphitic like C3N4, selective substitution of nitrogen with boron led to model structures for the experimentally observed BC3N3 stoichiometry. Similar investigations were extended to the 2nd- and 3rd-period elements Al and Ga. Geometry optimisation and studies of the electronic properties were carried out using the pseudo-potential (VASP) method in the ...


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