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Register a new userMixed configuration ground state in Iron(II) Phthalocyanine
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Added by
Javier Fernandez-Rodriguez
Publication date
2014
fields
Physics
and research's language is
English
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We calculate the angular dependence of the x-ray linear and circular dichroism at the $L_{2,3}$ edges of $alpha$-Fe(II) Phthalocyanine (FePc) thin films using a ligand field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of $^3E_{g}(a_{1g}^2e_g^3b_{2g}^1)$ and $^3B_{2g}(a_{1g}^1e_g^4b_{2g}^1)$ with the two configurations coupled by the spin-orbit interaction. The $^3E_{g}(b)$ and $^3B_{2g}$ states have an easy axis and plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state ($^5A_{1g}$ is 250~meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.
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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.
A judicious analysis of previously published experimental data leads one to conclude that the ground state of iron(II) phthalocyanine is an orbitally degenerate spin triplet $a_{1g}^2 e_g^{uparrowdownarrowuparrow} b_{2g}^{uparrow}$ ($^3E_g$). The ligand field parameters, in relation to Racahs $C$, are approximately as follows: $B_{20}/C=0.84$, $B_{40}/C=0.0074$. The uniqueness of this result is demonstrated by means of a special diagram in the $B_{20}/C-B_{40}/C$ plane (under additional conditions that $B_{44}/B_{40}=35/3$ and $B/C=0.227$). The system is in a strong-ligand-field regime, which enables the use of single-determinant techniques corrected for correlations within the 3d shell of Fe.
The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and non-stoichiometric nickelates. From total energy considerations it emerges that, in their ground-state, both LiNiO2 and NaNiO2 are insulators, with the Ni ion in the Ni3+ low spin state (6t2g 1eg) configuration. It is established that a substitution of a number of Li/Na atoms by divalent impurities drives an equivalent number of Ni ions in the NiO2 layers from the JT-active trivalent low-spin state to the JT-inactive divalent state. We describe how the observed considerable di_erences between LiNiO2 and NaNiO2 can be explained through the creation of Ni2+ impurities in LiNiO2. The indications are that the random distribution of the Ni2+ impurities might be responsible for the destruction of the long-range orbital ordering in LiNiO2.
We report on the magnetic properties of the supra-molecular compound iron(II) phthalocyanine in its alpha-form. dc- and ac-susceptometry measurements and Mossbauer experiments show that the iron atoms are strongly magnetically coupled into ferromagnetic Ising chains with very weak antiferromagnetic interchain coupling. The transition to 3D magnetic ordering below 10 K is hindered by the presence of impurities or other defects, by which the domain-wall arrangements along individual chains become gradually blocked/frozen, leading to a disordered 3D distribution of ferromagnetic chain segments. Below 5 K, field-cooled and zero-field-cooled magnetization measurements show strong irreversible behavior, attributed to pinning of the domain-walls by the randomly distributed defects in combination with the interchain coupling. High-field magnetization experiments reveal a canted arrangement of the moments in adjacent ferromagnetic chains.
Landaus Fermi liquid theory is a cornerstone of quantum many body physics. At its heart is the adiabatic connection between the elementary excitations of an interacting fermion system and those of the same system with the interactions turned off. Recently, this tenet has been challenged with the finding of a non-Landau Fermi liquid, that is a strongly interacting Fermi liquid that cannot be adiabatically connected to a non-interacting system. In particular, a spin-1 two-channel Kondo impurity with single-ion magnetic anisotropy $D$ has a topological quantum phase transition at a critical value $D_c$: for $D < D_c$ the system behaves as an ordinary Fermi liquid with a large Fermi level spectral weight, while above $D_c$ the system is a non-Landau Fermi liquid with a pseudogap at the Fermi level, topologically characterized by a non-trivial Friedel sum rule with non-zero Luttinger integrals. Here, we develop a non-trivial extension of this new Fermi liquid theory to general multi-orbital problems with finite magnetic field and we reinterpret in a unified and consistent fashion several experimental studies of iron phthalocyanine molecules on Au(111) metal substrate that were previously described in disconnected and conflicting ways. The differential conductance measured using a scanning tunneling microscope (STM) shows a zero-bias dip that widens when the molecule is lifted from the surface and is transformed continuously into a peak under an applied magnetic field. Numerically solving a spin-1 impurity model with single-ion anisotropy for realistic parameter values, we robustly reproduce all these central features, allowing us to conclude that iron phthalocyanine molecules on Au(111) constitute the first confirmed experimental realization of a non-Landau Fermi liquid.
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