Comparative study of optical and magneto-optical properties of GdFe₂and GdCo₂

Abstract

We report calculations of the optical and magneto-optical properties of GdFe(2) and GdCo(2) using the full-potential linear-augmented-plane-wave method. Calculations with the Coulomb corrected local spin density approximation (LSDA+U) give a better representation of the band structure, density of states and magnetic moments compared to LSDA alone. However, both LSDA and LSDA+U approximations give fairly good agreement with experiment for the diagonal optical conductivity. The calculated results for GdCo(2) are in better agreement with the 'oxide corrected' data. Our results suggest that the data for GdFe(2) are most likely influenced by surface oxidation, due to the high reactivity of these compounds. For the much smaller off-diagonal components and Kerr rotation, LSDA results are better than the LSDA+U results, particularly in the energy range 0-3 eV. We show that the unphysical negative ellipticity values are taken care of by the use of stronger relaxation, which also improves the qualitative agreement with experimental data. Overall we have obtained a fair agreement with the experimental data for both optical and magneto-optical properties. We feel that measurements over a larger energy range are required for facilitating an exhaustive and decisive comparison and also to strengthen the bond between theory and experiments.

Ab initio study of GdCo5 magnetic and magneto-optical properties

“…These peaks consist of the Gd (4f) state. For minority spins, this state is hybridized with d and p bands of Co, while it is unhybridized in the case of majority spins [6].…”

“…For many years, researchers have been studying rare earth/transition metal (RE/TM) compounds, including the electronic properties of GdFe 2 , GdCo 2 , (Y,Gd)Co 2 , YCo 2 , La 2 Co 7 [6][7][8][9], and the magneto-optical properties of different RE/TM compounds like GdFe 2 , HoFe 2 , ErFe 2, TbFe 2 , DyFe 2 and YFe 2 [10,11]. A magnetocaloric effect was studied in GdCo 5 alloys which exhibit magnetic phase transition near the room temperature [12].…”

Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material

“…The value of the Hubbard potential for dysprosium is based upon the literature [31] with U=0.49 Ryd and J=0.05 Ryd. Coulomb-corrected local spin density approximation (LSDA + U) was applied, as this method, introduced by Anisimov, et al [32], is found to be very efficient for several rare-earth compounds [33,34,35,36,37,38,39].…”

“…Though we performed spin polarised calculations for various exchange correlation schemes, viz., Local Spin Density Approximation (LSDA), PBE and (LSDA + U) on DyPdBi, the DoS histograms are analyzed for LSDA and (LSDA + U) [12,33,34,35,36,37,38,39] alone as these methods are known to be rather efficient for many of the rare-earth compounds. , drawn for spin-down states, it can be inferred that the total DoS at the Fermi energy level is almost all due to dysprosium and has increased from 26 states/eV to 30 states/eV.…”

Особенности спектров оптического поглощения интерметаллических соединений GdFe-=SUB=-2-=/SUB=- и LuFe-=SUB=-2-=/SUB=-

“…Для интерметаллидов GdFe 2 и LuFe 2 рядом авторов были выполнены вычисления электронной структуры [12][13][14][15][16][17][18][19], показавшие, что вблизи уровня Ферми происходит сильная гибридизация широких 3d-зон железа и 5d-зон редкоземельного металла, тогда как 4 f -зоны Gd и Lu локализованы в узких областях энергий. На основе таких расчетов были интерпретированы результаты по исследованию фотоэмиссии и поглощения рент-геновского излучения [20][21][22].…”