Abstract
Abstract In this paper, HoMg is studied in two different phases i.e. B1 and B2. The calculated lattice constants in B1 and B2 phases are 6.39 A and 3.78 A and corresponding energies are −25,648.49 Ry and −25,648.56 Ry, respectively. It is more stable in B2 phase (Pm-3m configuration with no. 221). The analysis of the obtained band structure and density of states shows metallic character of HoMg. Detailed information about the elastic properties is also presented in this paper. The calculated values of Cauchy pressure, G/B and Poisson ratio are −10.72, 0.58 and 0.26, respectively which indicates that HoMg have brittle character. Calculations for the optical spectra such as the components of dielectric function, refractive index and other parameters of the optical properties are performed in the energy range of 0–20 eV. For HoMg, the main peak of absorption spectra and energy loss function is located at 7.44 eV and 11.76 eV, respectively. Thermal parameters such as Gruneisen parameter, Debye temperature, Specific heat etc. have been reported as a function of pressure and temperature.
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