arXiv subjects

E. Pavarini

Publications and source records attributed to E. Pavarini.

16 recordsLinked to original sources

arXiv2019

Comment on "Apical charge flux-modulated in-plane transport properties of cuprate superconductors"

The abstract of Phys. Rev. Lett. 121, 157001 (2018) claims to "demonstrate, using ab initio computations, a new trend suggesting that the cuprates with stronger out-of-CuO$_{2}$-plane chemical bonding between the apical anion (O, Cl) and apical cation (e.g., La, Hg, Bi, Tl) are generally correlated with higher $T_{c\,\max}$ in experiments". We point out that this trend is included in the long-known [Phys. Rev. Lett. 87, 047003 (2001)] correlation of $T_{c\,\max}$ with the hopping range of the electrons at (the most interlayer-bonding sheet of) the Fermi-surface. Contrary to the impression given in Phys. Rev. Lett. 121, 157001 (2018), the correlation mentioned in Phys. Rev. Lett. 87, 047003 (2001) is not simply with the distance, $d_{A},$ of apical oxygen from the nearest CuO$_{2}$ plane; but rather, as stated in the abstract of Phys. Rev. Lett. 87, 047003 (2001), "It is controlled by the energy of the axial orbital, a hybrid between Cu 4$s$, apical-oxygen 2$p_{z},$ and farther orbitals."

cond-mat.mtrl-sci↗

arXiv2012

Many-body models for molecular nanomagnets

We present a flexible and effective ab-initio scheme to build many-body models for molecular nanomagnets, and to calculate magnetic exchange couplings and zero-field splittings. It is based on using localized Foster-Boys orbitals as one-electron basis. We apply this scheme to three paradigmatic systems, the antiferromagnetic rings Cr8 and Cr7Ni and the single molecule magnet Fe4. In all cases we identify the essential magnetic interactions and find excellent agreement with experiments.

cond-mat.mes-hall↗

arXiv2010

Nature of the Mott transition in Ca2RuO4

We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure from long to short c-axis layered perovskite (L-Pbca to S-Pbca); it occurs together with orbital order, which follows, rather than produces, the structural transition. (ii) In the metallic L-Pbca phase the orbital polarization is ~0. (iii) In the insulating S-Pbca phase the lower energy orbital, ~xy, is full. (iv) The spin-flip and pair-hopping Coulomb terms reduce the effective masses in the metallic phase. Our results indicate that a similar scenario applies to Ca_{2-x}Sr_xRuO_4 (x<0.2). In the metallic x< 0.5 structures electrons are progressively transferred to the xz/yz bands with increasing x, however we find no orbital-selective Mott transition down to ~300 K.

cond-mat.str-el↗

arXiv2008

On the mechanism for orbital-ordering in KCuF3

The Mott insulating perovskite KCuF3 is considered the archetype of an orbitally-ordered system. By using the LDA+dynamical mean-field theory (DMFT) method, we investigate the mechanism for orbital-ordering (OO) in this material. We show that the purely electronic Kugel-Khomskii super-exchange mechanism (KK) alone leads to a remarkably large transition temperature of T_KK about 350 K. However, orbital-order is experimentally believed to persist to at least 800 K. Thus Jahn-Teller distortions are essential for stabilizing orbital-order at such high temperatures.

cond-mat.str-el↗

arXiv2007

Orbital fluctuations in the different phases of LaVO3 and YVO3

We investigate the importance of quantum orbital fluctuations in the orthorhombic and monoclinic phases of the Mott insulators LaVO3 and YVO3. First, we construct ab-initio material-specific t2g Hubbard models. Then, by using dynamical mean-field theory, we calculate the spectral matrix as a function of temperature. Our Hubbard bands and Mott gaps are in very good agreement with spectroscopy. We show that in orthorhombic LaVO3, quantum orbital fluctuations are strong and that they are suppressed only in the monoclinic 140 K phase. In YVO3 the suppression happens already at 300 K. We show that Jahn-Teller and GdFeO3-type distortions are both crucial in determining the type of orbital and magnetic order in the low temperature phases.

cond-mat.str-el↗

arXiv2007

First-principles calculations of spin-orbit effects and NMR in Sr2RuO4

We present a first principles study of NMR and spin orbit effects in the unconventional superconductor Sr2RuO4. We have calculated the uniform magnetic susceptibility, which agrees rather well with the experiment in amplitude, but, as in an earlier model result we found the calculated hard axis to be z, opposite to the experiment. We have also calculated the Knight shifts and the NMR relaxation rates for all atoms, and again found an overall good agreement, but important deviations from the experiment in same particular characteristic, such as the Knight shift anisotropy. Our results suggest that correlations in Sr2RuO4 lead to underestimations of the orbital effects in density-functional based calculations. We also argue that the accepted ``experimental'' value for the relative contribution of orbital polarization in susceptibility, 10-15%, is also an underestimation. We discuss the puzzling invariance of the the O and Ru Knight shift across the superconducting transition for all directions of the applied field. We show that this fact cannot be explained by accidental cancellations or spin-flip scattering, as it happens in some elemental superconductors. We also point out that large contribution of the dipole and orbital hyperfine field into the Knight shifts in Sr2RuO4, combined with the possibility of an orbital-dependent superconductivity, calls for a revision of the standard theory of the Knight shift in the superconducting state.

cond-mat.supr-con↗

arXiv2005

How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study

In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the basis of Wannier functions for the t2g LDA band and solving it in the single-site DMFT approximation, it was recently shown[1] that simultaneously with the Mott transition there occurs a strong suppression of orbital fluctuations due to splitting of the t2g levels. The present paper reviews and expands this work, in particular in the direction of exposing the underlying chemical mechanisms by means of ab initio LDA Wannier functions generated with the NMTO method. The Wannier functions for the t2g band exhibit covalency between the transition-metal t2g, the large cation-d, and the oxygen-p states; this covalency, which increases along the series, turns out to be responsible not only for the splittings of the t2g levels, but also for non-cubic perturbations of the hopping integrals, both of which are decisive for the Mott transition. We find good agreement with the optical and photoemission spectra, with the crystal-field splittings and orbital polarizations recently measured for the titanates, and with the metallization volume for LaTiO3. The metallization volume for YTiO3 is predicted. Using super-exchange theory, we reproduce the observed magnetic orders in LaTiO3 and YTiO3, but the results are sensitive to detail, in particular for YTiO3 which, without the Jahn-Teller distortion, would be AFM C- or A-type, rather than FM. Finally, we show that it possible to unfold the orthorhombic t2g LDA bandstructure to a pseudocubic zone. In this zone, the lowest band is separated from the two others by a direct gap and has a width, W_I, which is significantly smaller than that, W, of the entire t2g band. The progressive GdFeO3-type distortion favours electron localization by decreasing W, by increasing the splitting of the t2g levels and by decreasing W_I. Our conclusions concerning the roles of GdFeO3-type and JT distortions agree with those of Mochizuki and Imada [2].

cond-mat.str-el↗

arXiv2005

Band structure and optical properties of opal photonic crystals

A theoretical approach for the interpretation of reflectance spectra of opal photonic crystals with fcc structure and (111) surface orientation is presented. It is based on the calculation of photonic bands and density of states corresponding to a specified angle of incidence in air. The results yield a clear distinction between diffraction in the direction of light propagation by (111) family planes (leading to the formation of a stop band) and diffraction in other directions by higher-order planes (corresponding to the excitation of photonic modes in the crystal). Reflectance measurements on artificial opals made of self-assembled polystyrene spheres are analyzed according to the theoretical scheme and give evidence of diffraction by higher-order crystalline planes in the photonic structure.

cond-mat.other↗

arXiv2004

Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^{1}$ 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 non-cubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO$_{3}$-type distortions) is found to suppress orbital fluctuations in LaTiO$_{3},$ and even more in YTiO$_{3}$, and to favor the transition to the insulating state.

cond-mat.str-el↗

arXiv2003

Kondo Effect in the Transport Through a Quantum Dot: Extended Noncrossing Approximation Approach

We calculate the conductance through a single quantum dot coupled to metallic leads, modeled by the spin 1/2 Anderson model. We adopt the finite-U extension of the noncrossing approximation method. Our results are in good agreement with exact numerical renormalization group results both in the high temperature and in the Kondo (low temperature) regime. Thanks to this approach, we were able to fit fairly well recently reported measurements by S. De Franceschi et al. in a quantum dot device. We show that, contrarily to what previously suggested, the conductance of this particular device can be understood within the spin-1/2 Anderson model, in which the effects of the multilevel structure of the dot are neglected.

cond-mat.str-el↗

arXiv2002

Etched distributed Bragg reflectors as three-dimensional photonic crystals: photonic bands and density of states

The photonic band dispersion and density of states (DOS) are calculated for the three-dimensional (3D) hexagonal structure corresponding to a distributed Bragg reflector patterned with a 2D triangular lattice of circular holes. Results for the Si/SiO$_2$ and GaAs/AlGaAs systems determine the optimal parameters for which a gap in the 2D plane occurs and overlaps the 1D gap of the multilayer. The DOS is considerably reduced in correspondence with the overlap of 2D and 1D gaps. Also, the local density of states (i.e., the DOS weighted with the squared electric field at a given point) has strong variations depending on the position. Both results imply substantial changes of spontaneous emission rates and patterns for a local emitter embedded in the structure and make this system attractive for the fabrication of a 3D photonic crystal with controlled radiative properties.

physics.optics↗

arXiv2002

Frustration driven structural distortion in VOMoO4

Nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), magnetization measurements and electronic structure calculations in VOMoO4 are presented. It is found that VOMoO4 is a frustrated two-dimensional antiferromagnet on a square lattice with competing exchange interactions along the side J1 and the diagonal J2 of the square. From magnetization measurements J1+J2 is estimated around 155 K, in satisfactory agreement with the values derived from electronic structure calculations. Around 100 K a structural distortion, possibly driven by the frustration, is evidenced. This distortion induces significant modifications in the NMR and EPR spectra which can be accounted for by valence fluctuations. The analysis of the spectra suggests that the size of the domains where the lattice is distorted progressively grows as the temperature approaches the transition to the magnetic ground state at Tc=42 K.

cond-mat.str-el↗

arXiv2002

Low temperature transport through a quantum dot: finite-U results and scaling behavior

We calculate the conductance through a quantum dot weakly coupled to metallic leads, modeled by the spin-1/2 Anderson model with finite Coulomb repulsion $U$. We adopt the non-crossing approximation method in its finite-$U$ extension (UNCA). Our results can be compared to those obtained with the exact numerical renormalization group method, and good agreement is found both in the high temperature (Coulomb blockade) and in the low temperature (Kondo) regime. We analyze the scaling properties of the low temperature conductance, and calculate the universal function which describes the electronic transport in the Kondo regime. Very good agreement with recent experimental results is found. Finally, we suggest a simple interpolating function which fits fairly well the calculated conductance in a broad temperature range.

cond-mat.str-el↗

arXiv2002

NMR in the normal and in the superconducting state of MgB2 and comparison with AlB2

$^{11}$B NMR measurements have been performed in $^{11}$B enriched MgB$_2$ powder samples in external fields of 0.813, 1.55, 4.7 and 7.2 T both in the normal phase and in the superconducting phase. A previously unreported dipolar Pake doublet has been observed in the quadrupole perturbed NMR spectrum. The Knight shift can thus be accurately determined by narrowing the line with the Magic Angle Spinning (MAS) technique. Results of Knight shift ($K$) and relaxation rates ($1/T_1$) for both $^{11}$B and $^{27}$Al nuclei are reported also for AlB$_2$. The comparison of the data in the two compounds shows the dramatic drop of the density of states at the boron site in AlB$_2$ with respect to MgB$_2$. The experimental values for $K$ and $1/T_1$ are in most cases in good agreement with the theoretical values obtained from first principles calculations. The recovery of the nuclear magnetization below $T_c$ in random powder samples is non-exponential due to the anisotropy of the upper critical field. The exponential drop of $1/T_1$ in the superconducting phase observed by Kotegawa et al. is confirmed here but not the coherence peak.

cond-mat.supr-con↗

arXiv2001

Band-structure trend in hole-doped cuprates and correlation with Tcmax

By calculation and analysis of the bare conduction bands in a large number of hole-doped high-temperature superconductors, we have identified the energy of the so-called axial-orbital as the essential, material-dependent parameter. It is uniquely related to the range of the intra-layer hopping. It controls the Cu 4s-character, influences the perpendicular hopping, and correlates with the observed Tc at optimal doping. We explain its dependence on chemical composition and structure, and present a generic tight-binding model.

cond-mat↗

arXiv1999

One-dimensional metallic behavior of the stripe phase in La$_{2-x}$Sr$_x$CuO$_4$

Using an exact diagonalization method within the dynamical mean-field theory we study stripe phases in the two-dimensional Hubbard model. We find a crossover at doping $δ\simeq 0.05$ from diagonal stripes to vertical site-centered stripes with populated domain walls, stable in a broad range of doping, $0.05<δ<0.17$. The calculated chemical potential shift $\propto -δ^2$ and the doping dependence of the magnetic incommensurability are in quantitative agreement with the experimental results for doped La$_{2-x}$Sr$_x$CuO$_4$. The electronic structure shows one-dimensional metallic behavior along the domain walls, and explains the suppression of spectral weight along the Brillouin zone diagonal.

cond-mat.str-el↗