Elastic, electronic and optical properties of cubic Mg2C under hydrostatic pressure: Modified Becke-Johnson calculations

Using first principles calculations, structural, electronic, elastic and optical properties of Mg2C crystal have been studied in the cubic phase. Elastic results presented a brittle manner for this compound. Modified Becke-Johnson correction on electronic calculations is performed to gain the correct results, and the exerting hydrostatic pressure causes to increasing energy gap as the gap direction remains from Γ to X in considered ranges of pressure. Also, the optical spectra have a blue shift to higher energies by exerting pressure. The obtained results exhibit that electronic and optical properties of Mg2C crystal can be tuned by applying hydrostatic pressure.