First-Principles Study on High-Pressure Synthesis of Hetero-Diamond BC_2N
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We propose probable synthesis paths using high pressure condition for well-crystallized energeticallyfavored structures of BC<SUB>2</SUB>N heterodiamonds, and further show their expected mechanical and electronic properties, from a viewpoint of material design by first-principles calculations. The results indicate that BN/C<SUB>2</SUB> (111) superlattice is the most stable among atomically-mixed heterodiamond structures, and that compression of a graphitic superlattice at low temperature will be a promising way for the well-crystallized sample. The bulk modulus is found to be comparable to that of diamond. It is also found that the band-edge states of the superlattices dramatically change depending on the stacking orientation of boron and nitrogen.
- The Review of High Pressure Science and Technology
The Review of High Pressure Science and Technology 7, 187-189, 1998
The Japan Society of High Pressure Science and Technology