Electronic Properties of Y₂C₃ by First-Principles Calculations

Abstract

The electronic and structural properties of Y₂C₃ are studied from first principles. We optimize all the structural parameters, the lattice constant and internal atomic positions, assuming the observed crystal structure symmetry. We also examine the lattice-constant and the C dimer bond length dependences of the electronic properties of Y₂C₃. It is found that there is a peak structure in close vicinity to the Fermi energy in the density of states for the optimized structure at all the lattice constants studied. This peak structure comes from a flat band along ΓN line.