Abstract
We have investigated high-pressure structural properties and ab-initio band structure calculations of the ternary CuGaS 2 by single crystal X-ray diffraction up to 8 GPa. The single crystal X-ray diffraction experiments were performed in a Merrill-Bassett diamond anvil cell. The analysis of the X-ray data makes possible the accurate determination of the atomic position of the unit cell under pressure. The structural parameter u and the Cu-S and Ga-S bond lengths have been deduced. The results of the electronics band structure calculation using a first-principles pseudo-potential method and the local density approximation (LDA) are reported. The pressure derivatives of the energy gap are calculated and the values are in reasonable good agreement with the experimental ones.
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