Deligöz, EnginÇolakoğlu, K.Çiftçi, Y. O.13.07.20192019-07-2913.07.20192019-07-2920100038-1098https://doi.org/10.1016/j.ssc.2009.11.045https://hdl.handle.net/20.500.12451/5603The structural and lattice dynamical calculations are performed on ZrB2, NbB2, and MoB2 compounds using the first-principles of total energy calculations. Generalized gradient approximations (GGA) are used to model exchange-correlation effects. Structural results of these calculations are consistent with past experimental data and other theoretical findings. Our lattice dynamical results regarding phonon dispersion curves and temperature-dependent behavior of thermodynamical properties (entropy, heat capacity, internal energy, and free energy) contribute to the existing literature on these compounds. (C) 2009 Elsevier Ltd. All rights reserved.eninfo:eu-repo/semantics/closedAccessHeat CapacityPhononsThermodynamic PropertiesArticle15009.Oct40541010.1016/j.ssc.2009.11.045Q2WOS:000275520000006N/A