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Register a new userQuantized electronic fine structure with large anisotropy in ferromagnetic Fe films
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We report on the spectroscopic observation of a quantized electronic fine structure near the Fermi energy in thin Fe films grown on W(110). The quantum well states are detected down to binding energies of $sim$10 meV by angle-resolved photoelectron spectroscopy. The band dispersion of these states is found to feature a pronounced anisotropy within the surface plane: It is free-electron like along the $bar{Gamma rm{H}}$-direction while it becomes heavy along $bar{Gamma rm{N}}$. Density functional theory calculations identify the observed states to have both majority and minority spin character and indicate that the large anisotropy can be dependent on the number of Fe-layers and coupling to the substrate.
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The emergence of ferromagnetism in two-dimensional van der Waals materials has aroused broad interest. However, the ferromagnetic instability has been a problem remained. In this work, by using the first-principles calculations, we identified the critical ranges of strain and doping for the bilayer Cr2Ge2Te6 within which the ferromagnetic stability can be enhanced. Beyond the critical range, the tensile strain can induce the phase transition from the ferromagnetic to the antiferromagnetic, and the direction of magnetic easy axis can be converted from out-of-plane to in-plane due to the increase of compressive strain, or electrostatic doping. We also predicted an electron doping range, within which the ferromagnetism can be enhanced, while the ferromagnetic stability was maintained. Moreover, we found that the compressive strain can reverse the spin polarization of electrons at the conduction band minimum, so that two categories of half-metal can be induced by controlling electrostatic doping in the bilayer Cr2Ge2Te6. These results should shed a light on achieving ferromagnetic stability for low-dimensional materials.
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We investigated the electronic and magnetic properties of fully oxidized BaFeO3 thin films, which show ferromagnetic-insulating properties with cubic crystal structure, by hard x-ray photoemission spectroscopy (HAXPES), x-ray absorption spectroscopy (XAS) and soft x-ray magnetic circular dichroism (XMCD). We analyzed the results with configuration-interaction (CI) cluster-model calculations for Fe4+, which showed good agreement with the experimental results. We also studied SrFeO3 thin films, which have an Fe4+ ion helical magnetism in cubic crystal structure, but are metallic at all temperatures. We found that BaFeO3 thin films are insulating with large magnetization (2.1muB/formula unit) under ~ 1 T, using valence-band HAXPES and Fe 2p XMCD, which is consistent with the previously reported resistivity and magnetization measurements. Although Fe 2p core-level HAXPES and Fe 2p XAS spectra of BaFeO3 and SrFeO3 thin films are quite similar, we compared the insulating BaFeO3 to metallic SrFeO3 thin films with valence-band HAXPES. The CI cluster-model analysis indicates that the ground state of BaFeO3 is dominated by d5L (L: ligand hole) configuration due to the negative charge transfer energy, and that the band gap has significant O 2p character. We revealed that the differences of the electronic and magnetic properties between BaFeO3 and SrFeO3 arise from the differences in their lattice constants, through affecting the strength of hybridization and bandwidth.
The large curvature effects on micromagnetic energy of a thin ferromagnetic film with nonlocal dipolar energy are considered. We predict that the dipolar interaction and surface curvature can produce perpendicular anisotropy which can be controlled by engineering a special type of periodic surface shape structure. Similar effects can be achieved by a significant surface roughness in the film. We show that in general the anisotropy can point in an arbitrary direction depending on the surface curvature. We provide simple examples of these periodic surface structures to demonstrate how to engineer particular anisotropies in the film.
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the method are (i) building material-specific Hubbard-like many-body models and (ii) solving them in the dynamical mean-field approximation. Step (i) requires the construction of a localized one-electron basis, typically a set of Wannier functions. It also involves a number of approximations, such as the choice of the degrees of freedom for which many-body effects are explicitly taken into account, the scheme to account for screening effects, or the form of the double-counting correction. Step (ii) requires the dynamical mean-field solution of multi-orbital generalized Hubbard models. Here central is the quantum-impurity solver, which is also the computationally most demanding part of the full LDA+DMFT approach. In this chapter I will introduce the core aspects of the LDA+DMFT method and present a prototypical application.
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