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Register a new userElectronic momentum redistribution along bond axes of Fe and Ni
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We discuss the momentum redistribution along nearest and next nearest neighbour bond axes of Fe and Ni, using the Shannon entropy formula. We find that within the combined Density Functional and Dynamical Mean Field Theory weight redistribution takes place towards lower momenta as a function of the local Coulomb parameter U . This effect is more pronounced for Fe than Ni.
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We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earths core conditions using an ab initio local density approximation + dynamical mean-field theory (LDA+DMFT) approach. The alloys have been modeled by ordered crystal structures based on the bcc, fcc, and hcp unit cells with minimum possible cell size allowing for the proper composition. Our calculations demonstrate that the strength of electronic correlations on the Fe 3d shell is highly sensitive to the phase and local environment. In the bcc phase the 3d electrons at the Fe site with Fe only nearest neighbors remain rather strongly correlated even at extreme pressure-temperature conditions, with the local and uniform magnetic susceptibility exhibiting a Curie-Weiss-like temperature evolution and the quasi-particle lifetime {Gamma} featuring a non-Fermi-liquid temperature dependence. In contrast, for the corresponding Fe site in the hcp phase we predict a weakly-correlated Fermi-liquid state with a temperature-independent local susceptibility and a quadratic temperature dependence of {Gamma}. The iron sites with nickel atoms in the local environment exhibit behavior in the range between those two extreme cases, with the strength of correlations gradually increasing along the hcp-fcc-bcc sequence. Further, the inter-site magnetic interactions in the bcc and hcp phases are also strongly affected by the presence of Ni nearest neighbors. The sensitivity to the local environment is related to modifications of the Fe partial density of states due to mixing with Ni 3d-states.
We investigate the ground state properties of Invar alloys via detailed study of the electronic structure of Fe$_{1-x}$Ni$_x$ alloys ($x$ = 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.9) employing $x$-ray photoelectron spectroscopy (XPS). While all the alloys exhibit soft ferromagnetic behavior with Curie temperature much higher than the room temperature, the results for invar alloy, Fe$_{0.6}$Ni$_{0.4}$ exhibit anomalous behavior. Moreover, the magneto-resistance of the Invar alloy becomes highly negative while the end members possess positive magneto-resistance. The core level spectra of the Invar alloy exhibit emergence of a distinct new feature below 20~K while all other Fe-Ni alloys exhibit no temperature dependence down to 10~K. Interestingly, the shallow core level spectra (3$s$, 3$p$) of Fe and Ni of the Invar alloy reveal stronger deviation at low temperatures compared to the deep core levels (2$s$, 2$p$) indicating crystal field effect. It appears that there is a large precipitation of antiferromagnetic $gamma^prime$ phase below 20 K possessing low magnetic moment (0.5$mu_B$) on Fe within the $alpha$ phase. The discovery of negative magneto-resistance, anomalous magnetization at low temperature and the emergence of unusual new features in the core levels at low temperature provide an evidence of mixed phase in the ground state of Invar alloys.
Resistance of Fe$_{1-x}$Ni$_x$(x=0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7 and 0.9) has been measured using four probe method from 5K to 300K with and without a longitudinal magnetic field of 8T. The zero field resistivity of x=0.1 and 0.9 alloys, predominant contribution to resistivity above near room temperature is due to electron-phonon scattering, whereas for x=05 and 0.7 alloys electron-magnon scattering is dominant. Alloys with x=0.1 and 0.9 exhibit positive magnetoresistance(MR) from 5K to 300K. For x=0.5 and 0.7 alloys, magnetoresistance changes sign from positive to negative with increase in temperature. The temperature at which sign changes increase with Ni concentration in the alloy. The field dependent magnetoresistance is positive for x=0.1, 0.7 and 0.9 alloys whereas it is negative for x=0.5 alloy. MR follows linear behaviour with field for x=0.1 alloy. MR of all other alloys follow a second order polynomial in field.
This paper reports high resolution X-ray photoelectron spectroscopy (XPS) studies on Fe$_{1-x}$Ni$_x$ (x=0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.9) alloys down to 10 K temperature. Core levels and Auger transitions of the alloys except the invar alloy (x=0.4) exhibit no observable temperature induced changes. The invar alloy exhibits changes in the core levels below 20 K temperature that strongly depend on the core level. Such core level dependent changes with temperature were attributed to the precipitation of spin glass like phase below 20 K only in the invar alloy. Ni L$_3$M$_{45}$M$_{45}$ Auger transition also supported such precipitation below 20 K.
In this paper, high Fe-concentration Fe$_{1-x}$Ni$_{x}$ alloys were investigated using high resolution X-ray photoelectron spectroscopy (XPS) down to 10K temperature. The Fe 2s core level exhibits three features, two low binding features corresponding to exchange interaction between ionized 2s core level and the unpaired 3d electrons. The high binding energy feature corresponds to the screening of 2s core hole by 4s conduction electrons. Our studies suggest high local magnetic moments on Fe sites.
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