First-principles calculations of phonon and thermodynamic properties of AlRE (RE = Y, Gd, Pr, Yb) intermetallic compounds

Abstract

The phonon and thermodynamic properties of aluminum–rare-earth (AlRE, RE = Y, Gd, Pr, Yb) intermetallics with B2-type structure are investigated by performing density functional theory and density functional perturbation theory calculations within the quasiharmonic approximation. The phonon spectra and phonon density of states, including the phonon partial density of states and total density of states, are discussed. Our results demonstrate that the density of states is mostly composed of Al states at high frequency. The temperature dependences of various quantities such as thermal expansion, heat capacities at constant volume and pressure, the isothermal bulk modulus and the entropy are obtained. The electronic contribution to specific heat is discussed, and the present results show that the thermal electronic excitation affecting the thermal properties is inessential.