1. College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China 2. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China 3. Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, Luoyang 471023, China
First-principles calculations of the structural, optical, and thermal properties of Cr2AlB2 are performed using the pseudopotential plane-wave method within the generalized gradient approximation (GGA). Calculation of the elastic constant and phonon dispersion indicates that Cr2AlB2 is mechanically and thermodynamically stable. Analysis of the band structure and density of states indicates that Cr2AlB2 is metallic. The thermal properties under increasing temperature and pressure are investigated using the quasi-harmonic Debye model. The results show that anharmonic effects on Cr2AlB2 are important at low temperature and high pressure. The calculated equilibrium primitive cell volume is 95.91 Å3 at T = 300 K, P = 0 GPa. The ability of Cr2AlB2 to resist volume changes becomes weaker with increasing temperature and stronger with increasing pressure. Analysis of optical properties of Cr2AlB2 shows that the static dielectric function of Cr2AlB2 is 53.1, and the refractive index n0 is 7.3. If the incident light has a frequency exceeding 16.09 eV, which is the plasma frequency of Cr2AlB2, Cr2AlB2 changes from metallic to dielectric material.
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