First-principles calculation of the pressure coefficient of the indirect band gap and of the charge density of C and Si

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Abstract
The results of a calculation of some ground-state properties and electronic properties of diamond and silicon are given. These properties are derived from the total energy of the system calculated in the local-density approximation and using a norm-conserving nonlocal ion-core pseudopotential. The bulk moduli, lattice constants, and pressure derivatives of the bulk moduli for both materials are compared with the experimental values. The location of the band minimum and the pressure coefficients of the indirect band gap and of the conduction-band minimum are in good agreement with the experimental values. It is found that the bond charge exhibits two maxima at equal distances from the neighboring atoms for both diamond and silicon, respectively, at 27% and 41% of the bond length.