Charactering the magnetic properties of the copper chalcopyrite semiconductor CuGaSe2 via Monte Carlo simulations

TL;DR

This paper models and simulates the magnetic properties of CuGaSe2 semiconductor using Monte Carlo methods, analyzing magnetization, susceptibility, hysteresis, and critical exponents to understand its magnetic behavior.

Contribution

It introduces a Hamiltonian-based Monte Carlo simulation approach to predict magnetic properties of CuGaSe2, a non-magnetic semiconductor with magnetic Cu atoms, and compares results with the 3D Ising model.

Findings

Magnetization varies with temperature and exchange coupling.

Magnetic susceptibilities are characterized.

Hysteresis loops and critical exponents are analyzed.

Abstract

This manuscript presents a model and simulation of the copper chalcopyrite semiconductor CuGaSe2 in order to predict its magnetic properties. In the semiconductor material CuGaSe2 (CGS), the atom Cu is the only magnetic element with a magnetic moment value S = 1/2. We propose a Hamiltonian to calculate the energies corresponding to different configurations of the system. In a first step, we presented the magnetization behavior by using the Monte Carlo simulations (MCS). The magnetizations as a function of the temperature, the exchange coupling have been studied and discussed. We have also deduced and studied the magnetic susceptibilities. To complete this study, we have established and discussed the magnetic hysteresis loops of the studied compound. Also we have calculated the corresponding critical exponents and compared them with the standard 3D Ising model.