ENERGY-BAND AND PIEZOELECTRIC CALCULATIONS ON CUBIC BORON-NITRIDE

The plane-wave - Gaussian mixed-basis method was used to calculate energy bands and piezoelectric properties for crystalline cubic boron nitride. The indirect gap for cubic BN calculated using the above method was 4.3 eV while the calculated valence bandwidth was 20.4 eV. Here the agreement between theory and experiment is found to be better than in previous theoretical calculations. The polarization of piezoelectric cubic boron nitride induced by a shear strain was calculated. The piezoelectric constants e14=e24=e34 were estimated by evaluating the polarization change under shear strain. © 1978 The American Physical Society.