We use the Gutzwiller variational theory to investigate the electronic and the magnetic properties of fcc-Nickel. Our particular focus is on the effects of the spin-orbit coupling. Unlike standard relativistic band-structure theories, we reproduce the experimental magnetic moment direction and we explain the change of the Fermi-surface topology that occurs when the magnetic moment direction is rotated by an external magnetic field. The Fermi surface in our calculation deviates from early de-Haas--van-Alphen (dHvA) results. We attribute these discrepancies to an incorrect interpretation of the raw dHvA data.
The two-photon momentum distribution of annihilating electron-positron pairs in ferromagnetic nickel (Ni) was determined by measuring the spin-polarized two-dimensional angular correlation of annihilation radiation (ACAR). The spectra were compared with theoretical results obtained within LDA+DMFT, a combination of the local density approximation (LDA) and the many-body dynamical mean-field theory (DMFT). The self-energy describing the electronic correlations in Ni is found to make important anisotropic contributions to the momentum distribution which are not present in LDA. Based on a detaile…
Ferromagnetic Nickel is the most celebrated iron group metal with pronounced discrepancies between the experimental electronic properties and predictions of density functional theories. In this work, we show in detail that the recently developed multi-band Gutzwiller theory provides a very good description of the quasi-particle band structure of nickel. We obtain the correct exchange splittings and we reproduce the experimental Fermi-surface topology. The correct (111)-direction of the magnetic easy axis and the right order of magnitude of the magnetic anisotropy are found. Our theory also rep…
We present a method which allows to include narrow-band correlation effects into the description of both valence and core states and we apply it to the prototypical case of nickel. The results of an ab-initio band calculation are used as input mean-field eigenstates for the calculation of self-energy corrections and spectral functions according to a three-body scattering solution of a multi-orbital Hubbard hamiltonian. The calculated quasi-particle spectra show a remarkable agreement with photoemission data in terms of band width, exchange splitting, satellite energy position of valence states…
We calculate the spin- and temperature-dependent local density of states for ferromagnetic Ni in the presence of a core hole at a distinguished site in the lattice. Correlations among the valence electrons and between valence and core electrons are described within a multi-band Hubbard model which is treated by means of second-order perturbation theory around the Hartree-Fock solution. The core-hole potential causes strong screening effects in the Ni valence band. The local magnetic moment is found to be decreased by a factor 5-6. The consequences for the spin polarisation of CVV Auger electro…
We report a giant magnetic moment enhancement of ferromagnetic nickel nanoparticles (11 nm) embedded in multi-walled carbon nanotubes. High-energy synchrotron x-ray diffraction experiment and chemical analysis are used to accurately determine the ferromagnetic nickel concentration. Magnetic measurements up to 900 K show an intriguing result-the saturation magnetization of the nickel nanoparticles embedded in the multi-walled carbon nanotubes is about 3.4 times as much as the value expected from the measured nickel concentration while the Curie temperature is the same as that of bulk nickel. Th…
The valence-band spectrum of the ferromagnetic nickel is calculated using the LDA+DMFT method. The auxiliary impurity model emerging in the course of the calculations is discretized and solved with the exact diagonalization, or, more precisely, with the Lanczos method. Particular emphasis is given to spin dependence of the valence-band satellite that is observed around 6 eV below the Fermi level. The calculated satellite is strongly spin polarized in accord with experimental findings.
We present a detailed derivation of the Gutzwiller Density Functional Theory that covers all conceivable cases of symmetries and Gutzwiller wave functions. The method is used in a study of ferromagnetic nickel where we calculate ground state properties (lattice constant, bulk modulus, spin magnetic moment) and the quasi-particle band structure. Our method resolves most shortcomings of an ordinary Density Functional calculation on nickel. However, the quality of the results strongly depends on the particular choice of the double-counting correction. This constitutes a serious problem for all me…
We present a general model which includes the ferromagnetic Kondo lattice and the Hubbard model as special cases. The stability of the ferromagnetic state is investigated variationally. We discuss the mechanism of ferromagnetism in metallic nickel, emphasizing the importance of orbital degeneracy and the effect of the Hund's-rule coupling.
We report about the existence of magneto-acoustic pulses propagating in a 200-nm-thick ferromagnetic nickel film excited with 120 fs laser pulses. They result from the coupling between the magnetization of the ferromagnetic film and the longitudinal acoustic waves associated to the propagation of the lattice deformation induced by the femtosecond laser pulses. The magneto-acoustic pulses are detected from both the front and back sides of the film, using the time-resolved magneto-optical Kerr technique, measuring both the time dependent rotation and ellipticity. We show that the propagating aco…
We study numerically the one-dimensional ferromagnetic Kondo lattice. This model is widely used to describe nickel and manganese perovskites. Due to the competition between double and super-exchange, we find a region where the formation of magnetic polarons induces a charge-ordered state. This ordering is present even in the absence of any inter-site Coulomb repulsion. There is an insulating gap associated to the charge structure formation. We also study the insulator-metal transition induced by a magnetic field which removes simultaneously both charge and spin ordering.
We investigate the ground state properties of electronic models for doped manganites and nickelates. An effective t - J like Hamiltonian is derived from the case of strong Hund coupling between the conduction electrons and localized spins by means of the projection technique. An attractive interaction for conduction electrons and an anti-ferromagnetic coupling of the localized spin are obtained. A large ratio of the attraction to effective electron hopping, which is modulated by the spin background, will lead to the phase separation. The anti-ferromagnetic phase and the phase separation appear…
Using the local density approximation and its combination with dynamical mean-field theory, we show that electronic correlations induce a single-sheet, cuprate-like Fermi surface for hole-doped 1/1 LaNiO3 /LaAlO3 heterostructures, even though both eg orbitals contribute to it. The Ni 3d 3z^2-1 orbital plays the role of the axial Cu 4s-like orbital in the cuprates. These two results indicate that "orbital engineering" by means of heterostructuring should be possible. As we also find strong antiferromagnetic correlations, the low-energy electronic and spin excitations in nickelate heterostructur…
We study numerically the one dimensional ferromagnetic Kondo lattice, a model widely used to describe nickel and manganese perovskites. By including a nearest neighbor Coulomb interaction (V) and a superexchange interaction between the localized moments (K), we obtain the phase diagram in parameter space for several dopings at T=0. Due to the competition between double and superexchange, we find a region where the formation of magnetic polarons induces a charge ordered (CO) state which survives also for V=0. This mechanism should be taken into account in theories of charge ordering involving s…
Deterministic control over the periodic geometrical arrangement of the constituent atoms is the backbone of the material properties, that along with the interactions define the electronic and magnetic ground state. Following this notion, a bilayer of a prototypical rare-earth nickelate, NdNiO$_3$, combined with a dielectric spacer, LaAlO$_3$, has been layered along the pseudo cubic [111] direction. The resulting artificial graphene-like Mott crystal with magnetic 3$d$ electrons has antiferromagnetic correlations. In addition, a combination of resonant X-ray linear dichroism measurements and \t…
Universal orbital and magnetic structures in infinite-layer nickelates
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory（斯坦福材料能源科学研究所，SLAC国家加速器实验室）；Department of Physics, Stanford University（斯坦福大学物理系）；School of Applied and Engineering Physics, Cornell University（康奈尔大学应用工程物理学院）；Kavli Institute at Cornell for Nanoscale Technology, Cornell University（康奈尔大学纳米技术卡弗里研究所）；Diamond Light Source（钻石光源）；Department of Materials Science and Engineering, Stanford University（斯坦福大学材料科学与工程系）
Superconductivity in LaNiPO is disrupted by small (~5%) amounts of non-stoichiometry on the lanthanum site, even though the electronic contribution to the heat capacity increases with increasing non-stoichiometry. All samples also exhibit specific heat anomalies consistent with the presence of ferromagnetic spin fluctuations (Tsf ~ 14 K). Comparison of layered nickel phosphide and nickel borocarbide superconductors reveals different structure-property correlations in the two families.
The magnetic and structural transformations in the nickel crystal within the temperature range 470 < T< 631 K is studied on the basis of general phenomenological theory of spin-orbit phase transitions. A new phase transition at Tls \approx 570 K conditioned by cooperative relativistic interactions effect is prognosticated and the experimental information validating the existence of phase transition is presented.
Following the demonstration of laser-induced ultrafast demagnetization in ferromagnetic nickel, several theoretical and phenomenological propositions have sought to uncover its underlying physics. In this work we revisit the three temperature model (3TM) and the microscopic three temperature model (M3TM) to perform a comparative analysis of ultrafast demagnetization in 20-nm-thick cobalt, nickel and permalloy thin films measured using an all-optical pump-probe technique. In addition to the ultrafast dynamics at the femtosecond timescales, the nanosecond magnetization precession and damping are…
Iron, cobalt and nickel are archetypal ferromagnetic metals. In bulk, electronic conduction in these materials takes place mainly through the $s$ and $p$ electrons, whereas the magnetic moments are mostly in the narrow $d$-electron bands, where they tend to align. This general picture may change at the nanoscale because electrons at the surfaces of materials experience interactions that differ from those in the bulk. Here we show direct evidence for such changes: electronic transport in atomic-scale contacts of pure ferromagnets (iron, cobalt and nickel), despite their strong bulk ferromagneti…
The (001) surface of NiO, an antiferromagnet at room temperature, was investigated under ultra-high vacuum conditions with frequency modulation atomic force microscopy (FM-AFM). The antiferromagnetic coupling between ions leads to a spin superstructure on (001) surfaces. Exchange interaction between the probe of a force microscope and the NiO (001) surface should allow to image spin superstructures in real space. The surface was imaged with three different probing tips: nonmagnetic W tips, ferromagnetic Co tips and antiferromagnetic NiO tips - and atomic resolution was achieved with all three …
The Kondo effect of a Co atom on Cu(100) was investigated with a low-temperature scanning tunneling microscope using a monoatomically sharp nickel tip. Upon a tip-Co contact, the differential conductance spectra exhibit a spin-split asymmetric Kondo resonance. The computed ab initio value of the exchange coupling is too small to suppress the Kondo effect, but sufficiently large to produce the splitting observed. A quantitative analysis of the line shape using the numerical renormalization group technique indicates that the junction spin polarization is weak.
Correlation-Driven Orbital-Selective Fermiology and Superconductivity in the Bilayer Nickelate La$_3$Ni$_2$O$_7$
National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University（南京大学固体微结构物理国家重点实验室和物理学院）；Collaborative Innovation Center of Advanced Microstructures, Nanjing University（南京大学先进微结构协同创新中心）；Jiangsu Key Laboratory of Quantum Information Science and Technology, Nanjing University（南京大学江苏省量子信息科学与技术重点实验室）
