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.