caa a22 4500 445381256 CHVBK 20180317143018.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1007/s10948-010-1036-x doi (NATIONALLICENCE)springer-10.1007/s10948-010-1036-x Nourbakhsh Z. Department of Physics, Faculty of Science, University of Isfahan, Isfahan, Iran aut The Effects of 5f Localization on Magnetic Properties of UAl3 [Elektronische Daten] [Z. Nourbakhsh] 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. Springer Science+Business Media, LLC, 2010 Magnetic moment nationallicence Electric field gradient nationallicence UAl3 nationallicence Spin orbit coupling nationallicence Journal of Superconductivity and Novel Magnetism Springer US; http://www.springer-ny.com 24/1-2(2011-01-01), 879-886 1557-1939 24:1-2<879 2011 24 10948 https://doi.org/10.1007/s10948-010-1036-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10948-010-1036-x text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Nourbakhsh Z. Department of Physics, Faculty of Science, University of Isfahan, Isfahan, Iran aut NATIONALLICENCE 773 0- Journal of Superconductivity and Novel Magnetism Springer US; http://www.springer-ny.com 24/1-2(2011-01-01), 879-886 1557-1939 24:1-2<879 2011 24 10948 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer