Ground State and Electronic Properties of Silicon Carbide and Boron Nitride

The results of ab‐initio calculations of the ground state and electronic properties of the IV‐IV and III–V compounds, SiC and BN, are presented. These properties are derived from the total ground state energy of the crystal calculated in the local density approximation and from the one‐Particle Kohn‐Sham equations. The ab‐initio norm‐conserving non‐local pseudopotential of Bachelet, Hamann, and Schlüter is used. The bulk modulus, its pressure coefficients, and the pressure coefficients of the electron energy differences between the top valence band and lowest conduction bands are also derived. The results are compared with the few existing measurements and with calculations by other investigators.