arXiv subjects

Józef Spałek

Publications and source records attributed to Józef Spałek.

35 records · Page 2Linked to original sources

arXiv2018

Atomization of correlated molecular-hydrogen chain: A fully microscopic Variational Monte-Carlo solution

We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully microscopic approach. Explicitly, the microscopic parameters describing the intra- and inter-site Coulomb interactions are determined together with the hopping integrals by optimizing the system ground state energy and the single-particle wave functions in the correlated state. The many-body wave function is taken in the Jastrow form and the Variational Monte-Carlo (VMC) method is used in combination with an ab initio approach to determine the energy. Both the effective Bohr radii of the renormalized single-particle wave functions and the many-body wave function parameters are determined for each $f$. Hence, the evolution of the system can be analyzed in detail as a function of the equilibrium intermolecular distance, which in turn is determined for each $f$ value. The transition to the atomic state, including the Peierls distortion stability, can thus be studied in a systematic manner, particularly near the threshold of the dissociation of the molecular into atomic chain. The computational reliability of VMC approach is also estimated.

cond-mat.mtrl-sci↗

arXiv2017

Stability of the coexistent superconducting-nematic phase under the presence of intersite interactions

We analyze the effect of intersite-interaction terms on the stability of the coexisting superconucting-nematic phase (SC+N) within the extended Hubbard and $t$-$J$-$U$ models on the square lattice. In order to take into account the correlation effects with a proper precision, we use the approach based on the \textit{diagrammatic expansion of the Gutzwiller wave function} (DE-GWF), which goes beyond the renormalized mean field theory (RMFT) in a systematic manner. As a starting point of our analysis we discuss the stability region of the SC+N phase on the intrasite Coulomb repulsion-hole doping plane for the case of the Hubbard model. Next, we show that the exchange interaction term enhances superconductivity while suppresses the nematicity, whereas the intersite Coulomb repulsion term acts in the opposite manner. The competing character of the SC and N phases interplay is clearly visible throughout the analysis. A universal conclusion is that the nematic phase does not survive within the $t$-$J$-$U$ model with the value of $J$ integral typical for the high-T$_C$ cuprates ($J\approx 0.1$eV). For the sake of completeness, the effect of the correlated hopping term is also analyzed. Thus the present discussion contains all relevant two-site interaction terms which appear in the parametrized one-band model within the second quantization scheme. At the end, the influence of the higher-order terms of the diagrammatic expansion on the rotational symmetry breaking is also shown by comparing the DE-GWF results with those corresponding to the RMFT.

cond-mat.str-el↗

arXiv2017

Universal properties of high-temperature superconductors from real-space pairing III: The role of correlated hopping and intersite Coulomb interaction within the t-J-U model

We study the effect of the correlated hopping term and the intersite Coulomb interaction term on principal features of the $d$-$wave$ superconducting (SC) state, in both the electron and hole doped regimes within the t-J-U model. In our analysis we use the approach based on the diagrammatic expansion of the Gutzwiller wave function (DE-GWF) which allows us to go beyond the renormalized mean field theory (RMFT). We show that the correlated hopping term enhances the pairing at the electron-doped side of the phase diagram. Moreover, the so-called non-BCS regime (which manifests itself by the negative kinetic energy gain at the transition to the SC phase) is narrowed down with the increasing magnitude of the correlated hopping $\sim K$. Also, the doping dependences of the nodal Fermi velocity and Fermi momentum, as well as the average number of double occupancies, are analyzed with reference to the experimental data for selected values of the parameter $K$. For the sake of completeness, the influence of the intersite Coulomb repulsion on the obtained results is provided. Additionally, selected results concerning the Hubbard-model case are also presented. A complete model with all two-site interactions is briefly discussed in the Appendix for reference.

cond-mat.supr-con↗

arXiv2017

Metallization of solid molecular hydrogen in two dimensions: Mott-Hubbard-type transition

We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact diagonalization approach, formulated and solved in the second quantization formalism, includes also simultaneous ab initio readjustment of the single-particle wave functions, contained in the model microscopic parameters. The system is studied as a function of applied side force (generalized pressure), both in the $H_2$-molecular and $H$-quasiatomic states. Extended Hubbard model is taken at the start, together with longer-range electron-electron interactions incorporated into the scheme. The stacked molecular plane transforms discontinuously into a (quasi)atomic state under the applied force via a two-step transition: the first between molecular insulating phases and the second from the molecular to the quasiatomic metallic phase. No quasiatomic insulating phase occurs. All the transitions are accompanied by an abrupt changes of the bond length and the intermolecular distance (lattice parameter), as well as by discontinuous changes of the principal electronic properties, which are characteristic of the Mott-Hubbard transition here associated with the jumps of the predetermined equilibrium lattice parameter and the effective bond length. The phase transition can be interpreted in terms of the solid hydrogen metallization under pressure exerted by e.g., the substrate covered with a monomolecular $H_2$ film of the vertically stacked molecules. Both the Mott and Hubbard criteria at the insulator to metal transition are discussed.

cond-mat.str-el↗

arXiv2017

Effect of interlayer processes on the superconducting state within t-J-U model: Full Gutzwiller wave-function solution and relation to experiment

The Gutzwiller wave function solution of the $t$-$J$-$U$ model is considered for the bilayer high-T$_C$ superconductor by using the so-called diagrammatic expansion method. The focus is on the influence of the interlayer effects on the superconducting state. The chosen pairing symmetry is a mixture of $d_{x^2-y^2}$ symmetry within the layers and the so-called $s^{\pm}$ symmetry for the interlayer contribution. The analyzed interlayer terms reflect the interlayer electron hopping, the interlayer exchange coupling, and the interlayer pair hopping. The obtained results are compared with selected experimental data corresponding to the copper-based compound Bi-2212 with two Cu-O planes in the unit cell. For the sake of comparison, selected results for the case of the bilayer Hubbard model are also provided. This paper complements our recent results obtained for the single-plane high temperature cuprates [cf. J. Spałek, M. Zegrodnik, and J. Kaczmarczyk, Phys. Rev. B {\bf 95}, 024506 (2017)]

cond-mat.supr-con↗

arXiv2016

Universal properties of high temperature superconductors from real space pairing: t-J-U model and its quantitative comparison with experiment

Selected universal experimental properties of high temperature superconducting (HTS) cuprates have been singled out in the last decade. One of the pivotal challenges in this field is the designation of a consistent interpretation framework within which we can describe quantitatively the universal features of those systems. Here we analyze in a detailed manner the principal experimental data and compare them quantitatively with the approach based on a single band of strongly correlated electrons supplemented with strong antiferromagnetic (super)exchange interaction (the so-called $t$-$J$-$U$ model). The model rationale is provided by estimating its macroscopic parameters on the basis of the 3-band approach for the Cu-O plane. We use our original full Gutzwiller-wave-function solution by going beyond the renormalized mean field theory (RMFT) in a systematic manner. Our approach reproduces very well the observed hole doping ($δ$) dependence of the kinetic-energy gain in the superconducting phase, one of the principal non-Bardeen-Cooper-Schrieffer features of the cuprates. The calculated Fermi velocity in the nodal direction is practically $δ$-independent and its universal value agrees very well with that determined experimentally. Also, a weak doping dependence of the Fermi wave-vector leads to an almost constant value of the effective mass in a pure superconducting phase which is both observed in the experiment and reproduced within our approach. An assessment of the currently used models is carried out and the results of the canonical RMFT as a zeroth-order solution are provided for comparison to illustrate the necessity of introduced higher order contributions.

cond-mat.supr-con↗

arXiv2016

Dot-ring nanostructure: Rigorous analysis of many-electron effects

We discuss the quantum dot-ring nanostructure (DRN) as canonical example of a nanosystem, for which the~interelectronic interactions can be evaluated exactly. The system has been selected due to its tunability, i.e., its electron wave functions can be modified much easier than in, e.g., quantum dots. We determine many-particle states for $N_e=2$ and $3$ electrons and calculate the 3- and 4-state interaction parameters, and discuss their importance. For that purpose, we combine the first- and second-quantization schemes and hence are able to single out the component single-particle contributions to the resultant many-particle state. The method provides both the ground- and the first-excited-state energies, as the exact diagonalization of the many-particle Hamiltonian is carried out. DRN provides one of the few examples for which one can determine theoretically all interaction microscopic parameters to a high accuracy. Thus the evolution of the single-particle vs. many-particle contributions to each state and its energy can be determined and tested with the increasing system size. In this manner, we contribute to the wave-function engineering with the~interactions included for those few-electron systems.

cond-mat.mes-hall↗

arXiv2015

Discontinuous transition of molecular-hydrogen chain to the quasi-atomic state: Exact diagonalization - ab initio approach

We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space combined with an ab initio adjustment of the single-particle wave function in the correlated state. In this approach the well-known problem of double-counting the interparticle interaction does not arise at all. The transition is strongly discontinuous, and appears even for relatively short chains possible to tackle, $n=3\div6$. The signature of the transition as a function of applied force is a discontinuous change of the equilibrium intramolecular distance. The corresponding change of the Hubbard ratio $U/W$ reflects the Mott--Hubbard-transition aspect of the atomization. Universal feature of the transition relation to the Mott criterion for the insulator--metal transition is also noted. The role of the electron correlations is thus shown to be of fundamental significance.

cond-mat.str-el↗

arXiv2015

Tricritical wings in UGe$_2$: A microscopic interpretation

In the present work we analyze the second order transition line that connect the tricritical point and the quantum critical ending point on the temperature--magnetic-field plane in UGe$_2$. For the microscopic modeling we employ the Anderson lattice model recently shown to provide a fairly complete description of the full magnetic phase diagram of UGe$_2$ including all the criticalities. The shape of the so-called tricritical wings, i.e. surfaces of the first-order transitions, previously reported by us to quantitatively agree with the experimental data, is investigated here with respect to the change of the total filling and the Landé factor for $f$ electrons which can differ from the free electron value. The analysis of the total filling dependence demonstrates sensitivity of our prediction when the respective positions of the critical ending point at the metamagnetic transition and tricritical point are mismatched as compared to the experiment.

cond-mat.str-el↗

arXiv2015

Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: process pool solution and two-level parallelism

An efficient computational scheme devised for investigations of ground state properties of the electronically correlated systems is presented. As an example, $(H_{2})_{n}$ chain is considered with the long-range electron-electron interactions taken into account. The implemented procedure covers: (i) single-particle Wannier wave-function basis construction in the correlated state, (ii) microscopic parameters calculation, and (iii) ground state energy optimization. The optimization loop is based on highly effective process-pool solution - specific root-workers approach. The hierarchical, two-level parallelism was applied: both shared (by use of Open Multi-Processing) and distributed (by use of Message Passing Interface) memory models were utilized. We discuss in detail the feature that such approach results in a substantial increase of the calculation speed reaching factor of $300$ for the fully parallelized solution.

cond-mat.str-el↗

arXiv2015

Fulde-Ferrell state induced purely by the orbital effect in a superconducting nanowire

We demonstrate that the Fulde-Ferrell (FF) phase can be induced uniquely by the orbital effect in a cylindrical metallic nanowire. In the external magnetic field the two-fold degeneracy with respect to the orbital quantum number $m$ is lifted what leads to a Fermi wave vector mismatch between the subbands with opposite orbital momenta in the paired state. This mismatch can be compensated by the nonzero total momentum of the Cooper pairs created by electrons from split subbands what results in the formation of the FF phase. With increasing magnetic field a series of FF stability regions appear in between which the standard BCS superconducting phase is stable.

cond-mat.supr-con↗

arXiv2015

Criticalities in the itinerant ferromagnet UGe$_{2}$

We provide a microscopic description of the magnetic properties of UGe$_2$ and in particular, of its both classical and quantum critical behavior. Namely, we account for all the critical points: the critical ending point (CEP) at the metamagnetic phase transition, the tricritical point, and the quantum critical end point at the ferromagnetic to paramagnetic phase transition. Their position agrees quantitatively with experiment. Additionally, we predict that the metamagnetic CEP can be traced down to zero temperature and becomes quantum critical point by a small decrease of both the total electron concentration and the external pressure. The system properties are then determined by the quantum critical fluctuations appearing near the instability point of the Fermi surface topology.

cond-mat.str-el↗

arXiv2015

$H_2$ and $(H_2)_2$ molecules with an ab initio optimization of wave functions in correlated state: Electron-proton couplings and intermolecular microscopic parameters

The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by combining their variational determination with the diagonalization of the full Hamiltonian in the second-quantization language. All electron--ion coupling constants are determined explicitly and their relative importance is discussed. Sizable zero-point motion amplitude and the corresponding energy are then evaluated by taking into account the anharmonic contributions up to the ninth order in the relative displacement of the ions from their static equilibrium value. The applicability of the model to the solid molecular hydrogen is briefly analyzed by calculating intermolecular microscopic parameters for $2 \times H_2$ rectangular configurations.

cond-mat.str-el↗

arXiv2014

Fifty years of Hubbard and Anderson lattice models: from magnetism to unconventional superconductivity - A brief overview

We briefly overview the importance of Hubbard and Anderson-lattice models as applied to explanation of high-temperature and heavy-fermion superconductivity. Application of the models during the last two decades provided an explanation of the paired states in correlated fermion systems and thus extended essentially their earlier usage to the description of itinerant magnetism, fluctuating valence, and the metal-insulator transition. In second part, we also present some of the new results concerning the unconventional superconductivity and obtained very recently in our group. A comparison with experiment is also discussed, but the main emphasis is put on rationalization of the superconducting properties of those materials within the real-space pairing mechanism based on either kinetic exchange and/or Kondo-type interaction combined with the electron correlation effects.

cond-mat.supr-con↗

arXiv2013

d-wave superconductivity and its coexistence with antiferromagnetism in t-J-U model: Statistically consistent Gutzwiller approach

We discuss the coexistence of antiferromagnetism and d-wave superconductivity within the so-called statistically-consistent Gutzwiller approximation (SGA) applied to the t-J-U model. In this approach, the averages calculated in a self-consistent manner coincide with those determined variationally. Such consistency is not guaranteed within the standard renormalized mean field theory. With the help of SGA, we show that for the typical value J/|t| = 1/3, coexistence of antiferromagnetism (AF) and superconductivity (SC) appears only for U/|t| > 10.6 and in a very narrow range of doping (δ< 0.006) in the vicinity of the Mott insulating state, in contrast to some previous reports. In the coexistent AF+SC phase, a staggered spin-triplet component of the superconducting gap appears also naturally; its value is very small.

cond-mat.supr-con↗

arXiv2012

Theory of Unconventional Superconductivity in Strongly Correlated Systems: Real Space Pairing and Statistically Consistent Mean-Field Theory - in Perspective

In this brief overview we discuss the principal features of real space pairing as expressed via corresponding low-energy (t-J or periodic Anderson-Kondo) effective Hamiltonian, as well as consider concrete properties of those unconventional superconductors. We also rise the basic question of statistical consistency within the so-called renormalized mean-field theory. In particular, we provide the phase diagrams encompassing the stable magnetic and superconducting states. We interpret real space pairing as correlated motion of fermion pair coupled by short-range exchange interaction of magnitude J comparable to the particle renormalized band energy $\sim tx$, where $x$ is the carrier number per site. We also discuss briefly the difference between the real-space and the paramagnon - mediated sources of superconductivity. The paper concentrates both on recent novel results obtained in our research group, as well as puts the theoretical concepts in a conceptual as well as historical perspective. No slave-bosons are required to formulate the present approach.

cond-mat.str-el↗

arXiv2011

Anderson lattice with explicit Kondo coupling: general features and the field-induced suppression of heavy-fermion state in ferromagnetic phase

We apply the extended (statistically-consistent, SGA) Gutzwiller-type approach to the periodic Anderson model (PAM) in an applied magnetic field and in the strong correlation limit. The finite-U corrections are included systematically by transforming PAM into the form with Kondo-type interaction and residual hybridization, appearing both at the same time. This effective Hamiltonian represents the essence of \textit{Anderson-Kondo lattice model}. We show that in ferromagnetic phases the low-energy single-particle states are strongly affected by the presence of the applied magnetic field. We also find that for large values of hybridization strength the system enters the so-called \textit{locked heavy fermion state}. In this state the chemical potential lies in the majority-spin hybridization gap and as a consequence, the system evolution is insensitive to further increase of the applied field. However, for a sufficiently strong magnetic field, the system transforms from the locked state to the fully spin-polarized phase. This is accompanied by a metamagnetic transition, as well as by drastic reduction of the effective mass of quasiparticles. In particular, we observe a reduction of effective mass enhancement in the majority-spin subband by as much as 20% in the fully polarized state. The findings are consistent with experimental results for Ce$_x$La$_{1-x}$B$_6$ compounds. The mass enhancement for the spin-minority electrons may also diminish with the increasing field, unlike for the quasiparticles states in a single narrow band in the same limit of strong correlations.

cond-mat.str-el↗