Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2

摘要

The structural and lattice dynamical calculations are performed on ZrB2, NbB2, and MoB2 compoundsusing the first-principles of total energy calculations. Generalized gradient approximations (GGA) areused to model exchange-correlation effects. Structural results of these calculations are consistent withpast experimental data and other theoretical findings. Our lattice dynamical results regarding phonondispersion curves and temperature-dependent behavior of thermodynamical properties (entropy, heatcapacity, internal energy, and free energy) contribute to the existing literature on these compounds.