Study of electronic and lattice dynamical properties of half-Heusler RuCrP alloy
In the present study, we have explored the electronic and dynamical properties of half-Heusler compound RuCrP using density functional theory (DFT) implemented in Quantum ESPRESSO package based on the plane-wave basis and pseudopotential method. The exchange-correlation energy of the electrons was treated with the generalized gradient approximation proposed by Perdew-Burke-Ernzerhof (PBE-GGA). The analysis of electronic band structure and the density of states predict the half-metallic nature of the compound. The indirect energy bandgap of 0.45 eV along the L-X direction was observed in the minority spin channel. We also investigated the phonon dispersion curve and found that all the phonon frequency modes were positive indicating the dynamical stability of the compound. The observed optical phonon modes were a mixture of Raman and infrared phonon modes.
