Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2 |
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| Authors: | E Deligoz K Colakoglu YO Ciftci |
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| Institution: | 1. Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, Inner Mongolia Normal University, Hohhot 010022, China;2. Van der Waals-Zeeman Institute, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, the Netherlands |
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| Abstract: | The 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. |
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