10:45 AM - 11:00 AM
[19a-436-5] On the possibility of Mg2(Si, C) with the anti-fluorite structure
Keywords:Mg2Si, carbon substitution, band gap
In view of the reported results that Mg2C with the anti-fluorite structure becomes stable under high pressure, we attempted to predict whether the solid solution of Mg2SiXC1-X with the same structure might be stable under high pressures using first-principle calculations. Though it was predicted that Mg2SiXC1-X would be energetically more stable than Mg+ Si + C under higher pressures, it was found that the substitution of Si in the Mg2Si lattice with C atoms would cause band gap shrinkage in spite of our expectations.