Search

The chiral crystal is characterized by a lack of mirror symmetry and an inversion center, resulting in the inequivalent right- and left-handed structures. In the noncentrosymmetric crystal structure, the spin and momentum of electrons are locked in the reciprocal space with the help of the spin-orbit interaction. To reveal the spin textures of chiral crystals, here we investigate the spin and electronic structure in p-type semiconductor elemental tellurium with a chiral crystal structure by using spin- and angle-resolved photoemission spectroscopy. Our data demonstrate that the highest valence band crossing the Fermi level has a spin component parallel to the electron momentum around the BZ corners. Significantly, we have also confirmed that the spin polarization is reversed in the crystal with the opposite chirality. The results indicate that the spin textures of the right- and left-handed chiral crystals are hedgehog-like, leading to unconventional magnetoelectric effects and nonreciprocal phenomena., Comment: 15 pages, 4 figures

At ambient pressure CrAs undergoes a first-order transition into a double-helical magnetic state at TN = 265 K, which is accompanied by a structural transition. The recent discovery of pressure-induced superconductivity in CrAs makes it important to clarify the nature of quantum phase transitions out of its coupled structural/helimagnetic order. Here we show, via neutron diffraction on the single-crystal CrAs under hydrostatic pressure (P), that the combined order is suppressed at Pc ~ 10 kbar, near which bulk superconductivity develops with a maximal transition temperature Tc ~ 2 K. We further show that the coupled order is also completely suppressed by phosphorus doping in CrAs1-xPx at a critical xc ~ 0.05, above which inelastic neutron scattering evidenced persistent antiferromagnetic correlations, providing a possible link between magnetism and superconductivity. In line with the presence of antiferromagnetic fluctuations near Pc (xc), the A coefficient of the quadratic temperature dependence of resistivity exhibits a dramatic enhancement as P (x) approaches Pc (xc), around which Res(T) has a non-Fermi-liquid form. Accordingly, the electronic specific-heat coefficient of CrAs1-xPx peaks out around xc. These properties provide clear evidences for quantum criticality, which we interpret as originating from a nearly second-order helimagnetic quantum phase transition that is concomitant with a first-order structural transition. Our findings in CrAs highlight the distinct characteristics of quantum criticality in bad metals, thereby bringing out new insights into the physics of unconventional superconductivity such as occurring in the high-Tc iron pnictides.

Optical conductivity measurements on a BaCoS2 single crystal show an unusual linear behavior over a broad spectral range. In the paramagnetic phase above 300 K, the spectrum shows no gap, which contradicts the previously proposed scenario of a charge-transfer Mott insulator. Ab initio dynamical mean field theory calculations including a retarded Hubbard interaction explain the data in terms of an incipient opening of a Co(3d)-S(3p) charge-transfer gap concomitant to incoherent charge transport driven by electronic correlations. These results point to a non-Fermi liquid scenario with Hund's metal properties in the paramagnetic state, which arises from an incipient Mott phase destabilized by low-energy charge fluctuations across the vanishing 3d-3p charge-transfer gap., Comment: 7 pages, 5 figures

A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green function method. The formula factorizes into two parts, a part that contains the information about the one-particle band structure of the system and a part that contains the effects of exchange and correlations carried by the Green function. The derived formula provides a convenient means of including the effects of exchange and correlations beyond the commonly used local density approximation of density functional theory., Comment: 4 pages, no figures

It is known from self-energy calculations in the electron gas and sp materials based on the GW approximation that a typical quasiparticle renormalization factor (Z factor) is approximately 0.7-0.8. Band narrowing in electron gas at rs = 4 due to correlation effects, however, is only approximately 10%, significantly smaller than the Z factor would suggest. The band narrowing is determined by the frequency-dependent self-energy, giving the Z factor, and the momentum-dependent or nonlocal self-energy. The results for the electron gas point to a strong cancellation between the effects of frequency- and momentum-dependent self-energy. It is often assumed that for systems with a nar- row band the self-energy is local. In this work we show that even for narrow-band materials, such as SrVO3, the nonlocal self-energy is important., Comment: 7 pages, 6 figures

We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core conditions. We demonstrate that the correction to the electronic free energy due to correlations can be significant for the relative stability of the phases. The strongest effect is observed in bcc Fe, which shows a non-Fermi liquid behaviour, and where a Curie-Weiss behaviour of the uniform susceptbility hints at a local magnetic moment still existing at 5800 K and 300 GPa. We predict that all three structures have sufficiently high magnetic susceptibility to stabilize the geodynamo., Comment: 7 pages, 6 figures. Changes in version 2: the magnetic susceptibility has been recalculated for a larger temperature range and with a higher accuracy (Fig. 4), comparison with the enhanced Stoner model added, some other minor correction to the text

In materials like transition metals oxides where electronic Coulomb correlations impede a description in terms of standard band-theories, the application of genuine many-body techniques is inevitable. Interfacing the realism of density-functional based methods with the virtues of Hubbard-like Hamiltonians, requires the joint ab initio construction of transfer integrals and interaction matrix elements (like the Hubbard U) in a localized basis set. In this work, we employ the scheme of maximally localized Wannier functions and the constrained random phase approximation to create effective low-energy models for Manganese monoxide, and track their evolution under external pressure. We find that in the low pressure antiferromagnetic phase, the compression results in an increase of the bare Coulomb interaction for specific orbitals. As we rationalized in recent model considerations [Phys. Rev. B 79, 235133 (2009)], this seemingly counter-intuitive behavior is a consequence of the delocalization of the respective Wannier functions. The change of screening processes does not alter this tendency, and thus, the screened on-site component of the interaction - the Hubbard U of the effective low-energy system - increases with pressure as well. The orbital anisotropy of the effects originates from the orientation of the orbitals vis-a-vis the deformation of the unit-cell. Within the high pressure paramagnetic phase, on the other hand, we find the significant increase of the Hubbard U is insensitive to the orbital orientation and almost exclusively owing to a substantial weakening of screening channels upon compression., Comment: 13 pages, 6 figures

We investigate the effect of electronic correlations onto the thermoelectricity of semi-conductors and insulators. Appealing to model considerations, we study various many-body renormalizations that enter the thermoelectric response. We find that, contrary to the case of correlated metals, correlation effects do not per se enhance the Seebeck coefficient or the figure of merit, for the former of which we give an upper bound in the limit of vanishing vertex corrections. For two materials of current interest, FeAs2 and FeSb2, we compute the electronic structure and thermopower. We find FeAs2 to be well described within density functional theory, and the therefrom deduced Seebeck coefficient to be in quantitative agreement with experiment. The capturing of the insulating ground state of FeSb2, however, requires the inclusion of many-body effects, in which we succeed by applying the GW approximation. Yet, while we get qualitative agreement for the thermopower of FeSb2 at intermediate temperatures, the tremendously large Seebeck coefficient at low temperatures is found to violate our upper bound, suggesting the presence of decisive (e.g. phonon mediated) vertex corrections., Comment: 15 pages, 6 figures

Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the spirit of the Hubbard model, or extensions thereof. While the effect of pressure on structures and bands has been investigated extensively within density-functional based methods, the pressure dependence of electron-electron interactions has so far received little attention. As a step toward ab initio pressure studies for realistic systems within a setup of maximally localized Wannier functions and the constrained random phase approximation, we examine in this paper the paradigmatic pressure dependence of Coulomb interactions. While compression commonly causes the "extension" of Wannier functions, and thus transfer elements, to grow, we find the -- seemingly counter-intuitive -- tendency that the bare Coulomb interaction increases under compression as well. We reconcile these behaviors by appealing to a semi-analytical tight-binding model. We moreover argue that, for this model, the requirement of maximal Wannier localization is equivalent to maximizing the Coulomb interaction matrix elements. We then apply the above first principles techniques to fcc hydrogen under pressure. While we find our comprehension of the bare Coulomb interaction confirmed, the induced changes in screening strengths lead to an effective one band model with a Hubbard interaction that is non-monotonous under pressure., Comment: 8 pages, 9 figures

We estimate theoretically the strength of the local Coulomb interaction for the Fe 3d and Ce 4f shells in the REFeAsO compunds. In LaFeAsO and CeFeAsO we obtain values of the local Coulomb interaction parameter U for both Fe and Ce which are larger than those of elemental Fe and Ce metals. The Fe 3d bandwidth of REFeAsO is found to increase slightly as one moves along the RE-series. Using a combined local density approximation and dynamical mean-field theory (LDA+DMFT) approach, we study the behaviour of the localized 4f states along the rare-earth oxyarsenides REFeAsO series (RE=Ce,Pr,Nd). In CeFeAsO the occupied Ce 4f band is located just below the Fe 3d band leading possibly to a Kondo screening of the 4f local moment under applied pressure, while the unscreened local moment behaviour is expected for the Pr and Nd compounds., Comment: 7 pages, 2 figures, 1 table

Starting from the full many-body Hamiltonian of interacting electrons the effective self-energy acting on electrons residing in a subspace of the full Hilbert space is derived. This subspace may correspond to, for example, partially filled narrow bands, which often characterize strongly correlated materials. The formalism delivers naturally the frequency-dependent effective interaction (the Hubbard U) and provides a general framework for constructing theoretical models based on the Green function language. It also furnishes a general scheme for first-principles calculations of complex systems in which the main correlation effects are concentrated on a small subspace of the full Hilbert space., Comment: 5 pages

We present a study of VO2 in the rutile and monoclinic (M1) phases by means of all-electron full-potential LMTO GW calculation. Full frequency dependence and the off-diagonal matrix elements of the self-energy are taken into account. As a result of dynamical correlation, a satellite structure is found above the $t_{2g}$ quasiparticle peak but not below, in both the rutile and monoclinic phases. For the monoclinic structure, the insulating state is not obtained within the usual 1-shot GW calculation. We perform a simplified "self-consistent" GW scheme by adding a uniform shift to the conduction band levels and recalculating the quasiparticle wavefunctions accordingly. An insulating solution with a gap of approximately 0.6 eV is obtained, in agreement with experiments., Comment: 9 figures

$^7$Li and $^1$H NMR and magnetization measurements in \lpc (Pc$\equiv$C$_{32}$H$_{16}$N$_8$), recently proposed as a strongly correlated metal, are presented. Two different low-frequency dynamics are evidenced. The first one, probed by $^1$H nuclei gives rise to a slowly relaxing magnetization at low temperature and is associated with the freezing of MnPc $S=3/2$ spins. This dynamic is similar to the one observed in pristine $\beta$-MnPc and originates from Li depleted chain segments. The second one, evidenced by $^7$Li spin-lattice relaxation rate, is associated with the hopping of the electrons along Li-rich chains. The characteristic correlation times for the two dynamics are derived and the role of disorder is briefly discussed., Comment: 7 two-columns pages, 11 figures