Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods

Using first-principles methods, we have studied the electronic structure and lattice dynamics of CaPd₃B and compared them to isostructural MgNi₃C. CaPd₃B possesses less electronic states at the Fermi level, but more phonon modes at low frequencies, than MgNi₃C. According to the phonon density of states, low frequency acoustic modes are dominated by Pd states, corresponding to Ni in MgNi₃C. Furthermore, these Pd modes show soft phonons, which may be significant for second-order phase transitions. Based on the comparison to MgNi₃C, we suggest that the properties of these two compounds may be similar.