First-Principles Calculations of Acoustic and Anharmonic Properties of Ferromagnetic Cu2MnZ (Z = Al and In) Heusler Alloys

The acoustic and anharmonic properties of ferromagnetic Cu 2 MnZ (Z = Al and In) Heusler alloys have been investigated by first-principles calculations method. The obtained lattice parameters, magnetic moments, elastic properties are found to be in good agreement with the available experimental values. From the elastic properties, the sound velocities and the related Debye temperatures and minimum thermal conductivities have been obtained for the two alloys. The sound velocities and thermal conductivities of both alloys are found to show significant anisotropy, and the Cu 2 MnAl with small density and large elastic constants has large sound velocities, high Debye temperature, and large thermal conductivities. Also, the effective second-order elastic constants, generalized Grüneisen constants, and nonlinear ultrasonic parameters to characterize anharmonic properties have been studied for the two alloys. These predictions on the acoustic and anharmonic properties can provide a valuable guidance or reference for further related investigations.