Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userMonte Carlo calculations of Curie temperatures of Y$_{1-x}$Gd$_x$(Fe$_{1-y}$Co$_y$)$_2$ pseudobinary system
83
0
0.0
(
0
)
Authors
Bartosz Wasilewski
Ask ChatGPT about the research
No Arabic abstract
The close-packed AB$_2$ structures called Laves phases constitute the largest group of intermetallic compounds. In this paper we computationally investigated the pseudo-binary Laves phase system Y$_{1-x}$Gd$_x$(Fe$_{1-y}$Co$_y$)$_2$ spanning between the YFe$_2$, YCo$_2$, GdFe$_2$, and GdCo$_2$ vertices. While the vast majority of the Y$_{1-x}$Gd$_x$(Fe$_{1-y}$Co$_y$)$_2$ phase diagram is the ferrimagnetic phase, YCo$_2$ along with a narrow range of concentrations around it is the paramagnetic phase. We presented results obtained by Monte Carlo simulations of the Heisenberg model with parameters derived from first-principles calculations. For calculations, we used the Uppsala atomistic spin dynamics (UppASD) code together with the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) code. From first principles we calculated the magnetic moments and exchange integrals for the considered pseudo-binary system, together with spin-polarized densities of states for boundary compositions. Furthermore, we showed how the compensation point with the effective zero total moment depends on the concentration in the considered ferrimagnetic phases. However, the main result of our study was the determination of the Curie temperature dependence for the system Y$_{1-x}$Gd$_x$(Fe$_{1-y}$Co$_y$)$_2$. Except for the paramagnetic region around YCo$_2$, the predicted temperatures were in good qualitative and quantitative agreement with experimental results, which confirmed the ability of the method to predict magnetic transition temperatures for systems containing up to three different magnetic elements (Fe, Co, and Gd) simultaneously. For the Y(Fe$_{1-y}$Co$_y$)$_2$ and Gd(Fe$_{1-y}$Co$_y$)$_2$ systems our calculations matched the experimentally-confirmed Slater-Pauling-like behavior of T$_C$ dependence on the Co concentration.
rate research
Read More
We present a computational study of the compound Y(Co$_{1-x-y}$Fe$_x$Cu$_y$)$_5$ for 0 $leq x,y leq 0.2$. This compound was chosen as a prototype for investigating the cell boundary phase believed to play a key role in establishing the high coercivity of commercial Sm-Co 2:17 magnets. Using density-functional theory, we have calculated the magnetization and magnetocrystalline anisotropy at zero temperature for a range of compositions, modeling the doped compounds within the coherent potential approximation. We have also performed finite temperature calculations for YCo$_5$, Y(Co$_{0.838}$Cu$_{0.162}$)$_5$ and Y(Co$_{0.838}$Fe$_{0.081}$Cu$_{0.081}$)$_5$ within the disordered local moment picture. Our calculations find that substituting Co with small amounts of either Fe or Cu boosts the magnetocrystalline anisotropy $K$, but the change in $K$ depends strongly on the location of the dopants. Furthermore, the calculations do not show a particularly large difference between the magnetic properties of Cu-rich Y(Co$_{0.838}$Cu$_{0.162}$)$_5$ and equal Fe-Cu Y(Co$_{0.838}$Fe$_{0.081}$Cu$_{0.081}$)$_5$, despite these two compositions showing different coercivity behavior when found in the cell boundary phase of 2:17 magnets. Our study lays the groundwork for studying the rare earth contribution to the anisotropy of Sm(Co$_{1-x-y}$Fe$_x$Cu$_y$)$_5$, and also shows how a small amount of transition metal substitution can boost the anisotropy field of YCo$_5$.
We present a systematic investigation of the electrical, structural, and antiferromagnetic properties for the series of Ba(Fe$_{1-x-y}$Co$_{x}$Rh$_{y}$)$_{2}$As$_{2}$ compounds with fixed $x approx$ 0.027 and $ 0 leq y leq 0.035$. We compare our results for the Co-Rh doped Ba(Fe$_{1-x-y}$Co$_{x}$Rh$_{y}$)$_{2}$As$_{2}$ compounds with the Co doped Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$ compounds. We demonstrate that the electrical, structural, antiferromangetic, and superconducting properties of the Co-Rh doped compounds are similar to the properties of the Co doped compounds. We find that the overall behaviors of Ba(Fe$_{1-x-y}$Co$_{x}$Rh$_{y}$)$_{2}$As$_{2}$ and Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$ compounds are very similar when the total number of extra electrons per Fe/$TM$ ($TM$ = transition metal) site is considered, which is consistent with the rigid band model. Despite the similarity, we find that the details of the transitions, for example, the temperature difference between the structural and antiferromagnetic transition temperatures and the incommensurability of the antiferromangetic peaks, are different between Ba(Fe$_{1-x-y}$Co$_{x}$Rh$_{y}$)$_{2}$As$_{2}$ and Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$ compounds.
A detailed microscopic and quantitative description of the electronic and magnetic properties of Gd$^{3+}$-doped YCo$_{2}$Zn$_{20}$ single crystals (Y$_{1-x}$Gd$_{x}$Co$_{2}$Zn$_{20}$: (0.002 $lesssim x leq $ 1.00) is reported through a combination of temperature-dependent electron spin resonance (ESR), heat capacity and $dc$ magnetic susceptibility experiments, plus first-principles density functional theory (DFT) calculations. The ESR results indicate that this system features an emph{exchange bottleneck} scenario wherein various channels for the spin-lattice relaxation mechanism of the Gd$^{3+}$ ions can be identified via exchange interactions with different types of conduction electrons at the Fermi level. Quantitative support from the other techniques allow to extract the exchange interaction parameters between the localized magnetic moments of the Gd$^{3+}$ ions and the different types of conduction electrons present at the Fermi level ($J_{fs}$, $J_{fp}$ and $J_{fd}$). Despite the complexity of the crystal structure, our combination of experimental and electronic structure data establish GdCo$_{2}$Zn$_{20}$ as a model RKKY system by predicting a Curie-Weiss temperature $theta_{C} = -1.2(2)$~K directly from microscopic parameters, in very good agreement with the bulk value from magnetization data. The successful microscopic understanding of the electronic structure and behavior for the two end compounds YCo$_{2}$Zn$_{20}$ and GdCo$_{2}$Zn$_{20}$ means they can be used as references to help describe the more complex electronic properties of related materials.
The local atomic environments and magnetic properties were investigated for a series of Co(1+x)Fe(2-x)Si (0<x<1) Heusler compounds. While the total magnetic moment in these compounds increases with the number of valance electrons, the highest Curie temperature (Tc) in this series was found for Co1.5Fe1.5Si, with a Tc of 1069 K (24 K higher than the well known Co2FeSi). 57Fe Mossbauer spectroscopy was used to characterize the local atomic order and to estimate the Co and Fe magnetic moments. Consideration of the local magnetic moments and the exchange integrals is necessary to understand the trend in Tc.
The unprecedented wide bandgap tunability (~1 eV) of Al$_x$In$_{1-x}$As$_y$Sb$_{1-y}$ latticed-matched to GaSb enables the fabrication of photodetectors over a wide range from near-infrared to mid-infrared. In this paper, the valence band-offsets in AlxIn1-xAsySb1-y with different Al compositions are analyzed by tight-binding calculations and X-ray photoelectron spectroscopy (XPS) measurements. The observed weak variation in valence band offsets is consistent with the lack of any minigaps in the valence band, compared to the conduction band.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
