Abstract
Theoretical study on WAlB has been performed by using the first-principles calculations. The calculation of the elastic constants and phonon dispersion indicates that the compound is stable both mechanically and thermodynamically. From the analysis of band structure and density of states (DOS), WAlB has the metallic nature. The analysis of electron localization function (ELF) and Bader's quantum theory of atoms in molecules (QTAIM) confirms the B-B covalent character and W-B intermediate character. Optical properties of WAlB are investigated by GW approximation. The results show that the intrinsic oscillation frequency of WAlB is about 25.5 eV, and WAlB possesses high reflectivity in the infrared-visible -UV range up to ∼22.2 eV. The higher absorption coefficient of WAlB indicates that WAlB is a promising absorbent material.
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