Modelling of the structural, electronic, magnetic properties and magnetocaloric effect of Cr2Ge2Te6 and Cr2Si2Te6 compounds: DFT combined with the Monte Carlo method

In the following work, we are mainly focused on the study of the structural, magnetic and electronic properties of Cr2Ge2Te6 and Cr2Si2Te6 compounds using DFT combined with the Monte-Carlo simulation method. We have used the Generalized Gradient Approximation of Perdew, Burke and Ernzerhof (GGA-PBE) for modeling the exchange-correlation potential.The results obtained for the density of states and the band structure reveal that our compounds have a semiconductors character. The structural properties of both compounds are given for the lattice constants and the bulk moduli and their pressure derivatives. In addition, we have been studying the effect of the external magnetic field on the magnetic phase transitions, critical temperature, magnetization, susceptibility and hysteresis cycles of these materials. The magnetic entropy, the specific heat capacity and the relative cooling power for different external magnetic fields are obtained around the critical temperature.