Abstract
The structural, electronic, and magnetic properties of UAl3 have been calculated using density functional theory by the Wien2k package within LDA, GGA, LDA + U, and GGA + U approaches. The total energy calculations indicate that at zero pressure the ferromagnetic phase is the most stable phase. The energy band calculation and the density of state curves indicate that the localization of 5f electron and spin orbit coupling have a considerable effect on electronic properties of the UAl3 compound. The calculations of the electric field gradient, magnetic moment, and optical properties of this compound have been performed under the presence and absence of spin orbit coupling. The contribution of different orbitals to the EFG shows that the strongest anisotropy in the charge distribution is due to the electrons in p orbitals. The electric field gradient and magnetic moment as a function of pressure have been investigated in the presence and absence of spin orbit coupling.
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