Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1594251 | Solid State Communications | 2010 | 6 Pages |
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
E. Deligoz, K. Colakoglu, Y.O. Ciftci,