BCNヘテロダイヤモンドの理論設計

抄録

A computational-physics approach to design and prediction of hypothetical BCN heterodiamonds is reviewed. A probable heterodiamond BC₂N structure that can be obtained from the compression of graphitic BC₂N at low temperature is proposed using first-principles calculations. The structure, which has a large bulk modulus comparable to that of diamond as well as a wide band gap, can also be synthesized from a superlattice of graphite and hexagonal BN monolayers, suggesting that we could design a variety of polytypes.