Biomedical subjects

A I Lichtenstein

Publications and source records attributed to A I Lichtenstein.

11 recordsLinked to original sources

PubMed2006

Spectral function of ferromagnetic 3d metals: a self-consistent LSDA+DMFT approach combined with the one-step model of photoemission.

The electronic structure of ferromagnetic 3d-transition metals in the vicinity of the Fermi level is dominated by the spin-polarized d bands. Experimentally, this energy region can be probed in detail by means of angle-resolved ultraviolet photoemission and inverse photoemission. In several earlier studies the measured spectra were described either within a single-particle approach based on the local spin-density approximation including matrix-element effects within the so-called one-step model or by sophisticated many-body approaches neglecting these effects. In our analysis we combine for the first time correlation with matrix-element effects to achieve an improved interpretation of photoemission data from ferromagnetic nickel.

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PubMed2006

Half-metallic ferromagnetism induced by dynamic electron correlations in VAs.

The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state obtained by density-functional calculations, dynamical correlations induce a closing of the gap and produce a half-metallic ferromagnetic state. These results emphasize the importance of dynamic correlations in materials suitable for spintronics.

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PubMed2006

Electron correlations and the minority-spin band gap in half-metallic Heusler alloys.

Electron-electron correlations affect the band gap of half-metallic ferromagnets by introducing nonquasiparticle states just above the Fermi level. In contrast with the spin-orbit coupling, a large asymmetric nonquasiparticle spectral weight is present in the minority-spin channel, leading to a peculiar finite-temperature spin depolarization effects. Using recently developed first-principle dynamical mean-field theory, we investigate these effects for the half-metallic ferrimagnetic Heusler compound FeMnSb. We discuss depolarization effects in terms of strength of local Coulomb interaction U and temperature in FeMnSb. We propose Ni(1-x)Fe(x)MnSb alloys as a perspective materials to be used in spin-valve structures and for experimental search of nonquasiparticle states in half-metallic materials.

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PubMed2005

Experimental observation and theoretical description of the pure Fano effect in the valence-band photoemission of ferromagnets.

The pure Fano effect in angle-integrated valence-band photoemission of ferromagnets has been observed for the first time. A contribution of the intrinsic spin polarization to the spin polarization of the photoelectrons has been avoided by an appropriate choice of the experimental parameters. The theoretical description of the resulting spectra reveals a complete analogy to the Fano effect observed before for paramagnetic transition metals. While the theoretical photocurrent and spin-difference spectra are found in good quantitative agreement with experiment in the case of Fe and Co, only a qualitative agreement could be achieved in the case of Ni by calculations on the basis of plain local spin-density approximation. Agreement with experimental data could be improved in this case in a very substantial way by a treatment of correlation effects on the basis of dynamical mean field theory.

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PubMed2005

Correlated adatom trimer on a metal surface: a continuous-time quantum Monte Carlo study.

The problem of three interacting Kondo impurities is solved within a numerically exact continuous-time quantum Monte Carlo scheme. A suppression of the Kondo resonance by interatomic exchange interactions for different cluster geometries is investigated. It is shown that a drastic difference between the Heisenberg and Ising cases appears for antiferromagnetically coupled adatoms. The effects of magnetic frustrations in the adatom trimer are investigated, and possible connections with available experimental data are discussed.

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PubMed2005

Dynamical singlets and correlation-assisted Peierls transition in VO2.

A theory of the metal-insulator transition in vanadium dioxide from the high- temperature rutile to the low- temperature monoclinic phase is proposed on the basis of cluster dynamical mean-field theory, in conjunction with the density functional scheme. The interplay of strong electronic Coulomb interactions and structural distortions, in particular, the dimerization of vanadium atoms in the low-temperature phase, plays a crucial role. We find that VO2 is not a conventional Mott insulator, but that the formation of dynamical V-V singlet pairs due to strong Coulomb correlations is necessary to trigger the opening of a Peierls gap.

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PubMed2004

Kondo resonance for orbitally degenerate systems.

Formation of the Kondo state in the general two-band Anderson model has been investigated within the numerical renormalization group calculations. The Abrikosov-Suhl resonance is essentially asymmetric for the model with one electron per impurity (quarter filling case) in contrast with the one-band case. An external magnetic (pseudomagnetic) field breaking spin (orbital) degeneracy leads to asymmetric splitting and essential broadening of the many-body resonance. Unlike the standard Anderson model, the "spin-up" Kondo peak is pinned against the Fermi level, but not suppressed by the magnetic field.

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PubMed2004

Nonlocal Coulomb interactions and metal-insulator transition in Ti2O3: a cluster LDA+DMFT approach.

We present an ab initio quantum theory of the metal-insulator transition in Ti2O3. The recently developed cluster LDA+DMFT scheme is applied to describe the many-body features of this compound. The conventional single site DMFT cannot reproduce a low temperature insulating phase for any reasonable values of the Coulomb interaction. We show that the nonlocal Coulomb interactions and the strong chemical bonding within the Ti-Ti pair is the origin of the small gap insulating ground state of Ti2O3.

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PubMed2004

Mott transition and suppression of orbital fluctuations in orthorhombic 3d1 perovskites.

Using t(2g) Wannier functions, a low-energy Hamiltonian is derived for orthorhombic 3d(1) transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for noncubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO3-type distortions) is found to suppress orbital fluctuations in LaTiO3 and even more in YTiO3, and to favor the transition to the insulating state.

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PubMed2002

Real-space imaging of an orbital Kondo resonance on the Cr(001) surface.

The Kondo effect is usually connected with the interaction between a localized spin moment and itinerant electrons. This interaction leads to the formation of a narrow resonance at the Fermi level, which is called the Abrikosov-Suhl or Kondo resonance. Scanning tunnelling microscopy is an ideal technique for real-space investigations of complicated electronic structures and many-body phenomena, such as the formation of the Kondo resonance or d-wave pairing in high-T(c) superconductors. Theory has predicted that similar, Kondo-like many-electron resonances are possible for scattering centres with orbital instead of spin degrees of freedom--the quadruple momenta in uranium-based compounds or two-level systems in metallic glasses are examples of such 'pseudo-Kondo' scattering centres. Here we present evidence for the orbital Kondo resonance on a transition-metal surface. Investigations of an atomically clean Cr(001) surface at low temperature using scanning tunnelling microscopy reveal a very narrow resonance at 26 meV above the Fermi level, and enable us to visualize the orbital character of the corresponding state. The experimental data, together with many-body calculations, demonstrate that the observed resonance is an orbital Kondo resonance formed by two degenerate d(xz), d(yz) surface states.

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PubMed2001

Finite-temperature magnetism of transition metals: an ab initio dynamical mean-field theory.

We present an ab initio quantum theory of the finite-temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods successfully describes the many-body features of the one electron spectra and the observed magnetic moments below and above the Curie temperature.

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