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First-principle calculations of Debye temperature of optoelectronic LiGaS2 and LiGaSe2 semiconductors under different pressures

The ternary chalcogenides LiGaS2 (LGS) and LiGaSe2 (LGSe) are well known semiconductors and widely used for laser induced damage thresholds (LIDT), optical parametric amplification (OPA) and other nonlinear optical (NLO) devices in infra-red region. The first-principle calculations with local density approximation (LDA) are performed to calculate the Debye temperature of LiGaS2 and LiGaSe2 semiconductors. The values of longitudinal, transverse and average sound velocities and Debye temperature are studied at 0, 10 and 20 GPa pressures and await for experimental verification. The values of bulk modulus (B) and shear modulus (G) have also been calculated. The present study shows that LiGaS2 and LiGaSe2 both are stable upto 20 GPa pressure and become unstable afterwards. The estimated values of all parameters are in good agreement with the available known values at 0 GPa pressure.