Reststrahlen Band Studies of RuCrX ( X = Si, Ge, Sn) Half Heusler Alloys

摘要: Reststrahlen band measurements in RuCrX (X = Si, Ge, Sn) Half Heusler Alloys (HHAs) for Far Infrared (FIR) spectroscopy are pointed out this article by using Density Functional Theory (DFT). Generalized Gradient Approximation (GGA) as an exchange–correlation functional the WIEN2k-package is used structural optimization while Martin Troullier norm-conserving pseudo-potentials Quantum ESPRESSO (QE) and lattice dynamic study of alloys. Phonon dispersion curves elucidate dynamical stability reststrahlen bands It found that all alloys dynamically stable C1b structure 2.92 THz (Δλ 102.62 μm), 0.96 311.18 μm) 0.81 366.98 respectively. This predicts RuCrSi HHA has a larger corresponds to being more polar nature than other The calculated values FIR spectral region, so they can be manufacture FIR-devices.