Electronic properties under pressure of the cubic binary Ga compounds

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Abstract
Results of a calculation of ground-state electronic properties of the binary Ga compounds in the zinc-blende structure are given. These properties are derived from the total crystalline energy, which is evaluated in the local-density approximation using ab initio norm-conserving nonlocal pseudopotentials. The calculated properties are the lattice constant, the bulk modulus, and its pressure derivative. Also given are the first- and second-order coefficients of the main energy gaps as a function of the pressure and of the relative change of the lattice constant. Furthermore, the transition pressures from the direct to the indirect band gap are determined. All the results are compared with recent measurements and with other ab initio calculations.