caa a22 4500 445381973 CHVBK 20180317143020.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1007/s10948-010-0954-y doi (NATIONALLICENCE)springer-10.1007/s10948-010-0954-y First-Principles Study on the Structural, Electronic, Magnetic andOptical Properties of UFe2 and PuFe2 Compounds [Elektronische Daten] [Z. Nourbakhsh, A. Vaez] The structural, electronic and magnetic properties of UFe2 and PuFe2 have been calculated in the presence and absence of spin-orbit interaction using density-functional theory by the WIEN2K package. The total energy calculations indicate that at zero pressure the ferromagnetic phase is the most stable phase. Both the energy band calculation and the density of states curves indicate that spin-orbit interaction has a considerable effect and cannot be ignored. The magnetic moment calculation within local density approximation (LDA) and generalized gradient approximation (GGA) approaches show that LDA and GGA are not good approaches for this compound. To improve the result, we have calculated the magnetic moment using the GGA+U and LDA+U approaches. The calculation of the magnetic moment as a function of pressure has been investigated. Springer Science+Business Media, LLC, 2010 Magnetic moment nationallicence Optical properties nationallicence UFe2 nationallicence PuFe2 nationallicence Spin-orbit coupling nationallicence Nourbakhsh Z. Physics Department, University of Isfahan, Isfahan, Iran aut Vaez A. Physics Department, University of Isfahan, Isfahan, Iran aut Journal of Superconductivity and Novel Magnetism Springer US; http://www.springer-ny.com 24/1-2(2011-01-01), 603-609 1557-1939 24:1-2<603 2011 24 10948 https://doi.org/10.1007/s10948-010-0954-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10948-010-0954-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Nourbakhsh Z. Physics Department, University of Isfahan, Isfahan, Iran aut NATIONALLICENCE 700 1- Vaez A. Physics Department, 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), 603-609 1557-1939 24:1-2<603 2011 24 10948 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer