Mogulkoç, YeşimÇiftçi, Yasemin ÖztekinÇolako?lu, KemalDeligöz, Engin13.07.20192019-07-2913.07.20192019-07-2920131293-25581873-3085https://doi.org/10.1016/j.solidstatesciences.2012.10.014https://hdl.handle.net/20.500.12451/5990We have investigated the structural, elastic, electronic, vibration and thermodynamic properties of GdMg alloy using the methods of density functional theory within the generalized gradient approximation (GGA) for the exchange-correlation functional. We have presented the results on the basic physical parameters, such as the lattice constant, bulk modulus, pressure derivative of bulk modulus with and without spin-polarization (SP), second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus. The thermodynamic properties of the considered compound are obtained through the quasi-harmonic Debye model. In order to obtain further information, we have also studied the pressure and temperature-dependent behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, and Debye temperature in a wide temperature range of 0-1200 K. We have also calculated phonon frequencies and one-phonon density of states for B2 structure of GdMg compound. The temperature-dependent behavior of heat capacity and entropy obtained from phonon density of states for GdMg compound in B2 phase is also presented.eninfo:eu-repo/semantics/embargoedAccessAb-initio CalculationsStructural PropertiesElectronic PropertiesElastic PropertiesThermodynamic PropertiesGdMgVASPArticle1616817410.1016/j.solidstatesciences.2012.10.014Q1WOS:000316534400027N/A