Structural forms of cubic BC2N

Journal Article · Thu Mar 01 00:00:00 EST 2001 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.64.094108· OSTI ID:795335

Sun, Hong; Jhi, Seung-Hoon; Roundy, David; Cohen, Marvin L; Louie, Steven G

Superhard cubic boron-carbonitrides (c-BC2N) are studied with the use of the ab initio pseudopotential density functional method. The total energy, lattice constant, bulk and shear moduli, and electronic band structures as well as the electron density of states are calculated for all the possible c-BC2N structures in an eight-atom zinc-blende-structured cubic unit cell. The results obtained provide a plausible explanation for recent experimental observations as well as a possible path to synthesis of the materials.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Director, Office of Science. Office of Basic Energy Studies. Division of Materials Sciences; National Science Foundation (US)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 795335
• Report Number(s): LBNL-48990; R&D Project: 506501; TRN: US200212%%62
• Journal Information: Physical Review B, Vol. 64, Issue 9; Other Information: Journal Publication Date: 08/14/2001; PBD: 1 Mar 2001
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CARBONITRIDES
BORON COMPOUNDS
ELECTRON DENSITY
SHEAR PROPERTIES
SYNTHESIS
ELECTRONIC STRUCTURE