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D. K. Sunko

Publications and source records attributed to D. K. Sunko.

At least 19 recordsLinked to original sources

Cuprates, Pnictides and Sulfosalts: Lessons in Functional Materials

Murunskite K$_2$Cu$_3$FeS$_4$ is a representative sulfosalt, isostructural to the pnictides, but with electronic properties more similar to the insulating parent compounds of the cuprates. We use it as a bridge to compare the chemical and physical roles of metal and ligand orbitals in cuprates and pnictides. In cuprates, ionicity, covalency, and metallicity are tightly interwoven to give rise to high-temperature superconductivity (SC). Their most remarkable property is the interaction of an ionically localized hole on the copper (Cu) with a Fermi liquid (FL) on the oxygens (O), which is critically important for understanding all key properties of these materials. The localization is due to strong correlations on the Cu $3d$ orbital. We describe a scenario in which the localized hole gives rise both to SC by Cooper scattering of O holes, and to Fermi arcs, as observed in cuprate spectroscopy, the latter by a purely kinematic projection of the static local disorder, without invoking any residual interactions between the mobile O FL carriers. In the pnictides, the orbitals responsible for binding and metallic conduction appear to be separate. The Fe $3d$ $e_{g}$ orbitals hybridized with the ligands set the lattice spacing. The $3d$ $t_{2g}$ orbitals overlap directly between the Fe atoms, resulting in several electronic bands appearing at the Fermi level. The ensuing Fermi liquid exhibits both charge and magnetic correlations. We argue that a similar SC scenario as in the cuprates is plausible in the pnictides, except that a light FL scatters on a slow nearly-antiferromagnetic (AF) one, rather than on localized holes as in the cuprates.

cond-mat.supr-con

High-entropy magnetism of murunskite

Murunskite (K$_2$FeCu$_3$S$_4$) is a bridging compound between the only two known families of high-temperature superconductors. It is a semiconductor like the parent compounds of cuprates, yet isostructural to metallic iron-pnictides. Moreover, like both families, it has an antiferromagnetic (AF)-like response with an ordered phase occurring below $\approx$ 100 K. Through comprehensive neutron, Mössbauer, and XPS measurements on single crystals, we unveil AF with a nearly commensurate quarter-zone wave vector. Intriguingly, the only identifiable magnetic atoms, iron, are randomly distributed over one-quarter of available crystallographic sites in 2D planes, while the remaining sites are occupied by closed-shell copper. Notably, any interpretation in terms of a spin-density wave is challenging, in contrast to the metallic iron-pnictides where Fermi-surface nesting can occur. Our findings align with a disordered-alloy picture featuring magnetic interactions up to second neighbors. Moreover, in the paramagnetic state, iron ions are either in Fe$^{3+}$ or Fe$^{2+}$ oxidation states, associated with two distinct paramagnetic sites identified by Mössbauer spectroscopy. Upon decreasing the temperature below the appearance of magnetic interactions, these two signals merge completely into a third, implying an orbital transition. It completes the cascade of (local) transitions that transform iron atoms from fully orbitally and magnetically disordered to homogeneously ordered in inverse space, but still randomly distributed in real space.

cond-mat.str-el

Evaluation and spanning sets of confluent Vandermonde forms

An arbitrary derivative of a Vandermonde form in $N$ variables is given as $[n_1\cdots n_N]$, where the $i$-th variable is differentiated $N-n_i-1$ times, $1\le n_i\le N-1$. A simple decoding table is introduced to evaluate it by inspection. The special cases where $0\le n_{i+1} - n_i \le 1$ for $0<i<N$ are in one-to-one correspondence with ribbon Young diagrams. The respective $N!$ standard ribbon tableaux map to a complete graded basis in the space of $S_N$-harmonic polynomials. The mapping is realized as an efficient algorithm generating any one of $N!$ bases with $N!$ basis elements, both indexed by permutations. The result is placed in the context of a geometric interpretation of the Hilbert space of many-fermion wave functions.

math-ph

Physical limitations of the Hohenberg-Mermin-Wagner theorem

The Hohenberg-Mermin-Wagner (HMW) theorem states that infrared (IR) fluctuations prevent long-range order which breaks continuous symmetries in two dimensions (2D), at finite temperatures. We note that the theorem becomes physically effective for superconductivity (SC) only for astronomical sample sizes, so it does not prevent 2D SC in practice. We systematically explore the sensitivity of the magnetic and SC versions of the theorem to finite-size and disorder effects. For magnetism, finite-size effects, disorder, and perpendicular coupling can all restore the order parameter at a non-negligible value of $T_c$ equally well, making the physical reason for finite $T_c$ sample-dependent. For SC, an alternative version of the HMW theorem is presented, in which the temperature cutoff is set by Cooper pairing, in place of the Fermi energy in the standard version. It still allows 2D SC at $2$--$3$ times the room temperature when the interaction scale is large and Cooper pairs are small, the case with high-$T_c$ SC in the cuprates. Thus IR fluctuations do not prevent 2D SC at room temperatures in samples of any reasonable size, by any known version of the HMW argument. A possible approach to derive mechanism-dependent upper bounds for SC $T_c$ is pointed out.

cond-mat.stat-mech

Many-fermion wave functions: structure and examples

Many-fermion Hilbert space has the algebraic structure of a free module generated by a finite number of antisymmetric functions called shapes. Physically, each shape is a many-body vacuum, whose excitations are described by symmetric functions (bosons). The infinity of bosonic excitations accounts for the infinity of Hilbert space, while all shapes can be generated algorithmically in closed form. The shapes are geometric objects in wave-function space, such that any given many-body vacuum is their intersection. Correlation effects in laboratory space are geometric constraints in wave-function space. Algebraic geometry is the natural mathematical framework for the particle picture of quantum mechanics. Simple examples of this scheme are given, and the current state of the art in generating shapes is described from the viewpoint of treating very large function spaces.

physics.gen-ph

High-temperature superconductors as ionic metals

High-temperature superconductors are reviewed in light of the fact that their binding energy is ionic. The conducting electrons are dominated by the much larger energy scales coming from ligand Coulomb integrals, including the out-of-plane ones, which are responsible for the Fermi arcs. The historic reinterpretation of Hund's rule from an intraelectronic to a central mean-field effect is applied to compare the cuprates to the pnictides. It is argued that the cuprates conform to the now-standard central-field paradigm, while the generally abandoned intraelectronic mechanism is exceptionally applicable to the pnictides. A non-adiabatic Fermi liquid paradigm is inferred from the phenomenological evidence. Glueless superconductivity is interpreted as the limiting case of Cooper-pair scattering in cuprates when the Cu ion is perfectly rigid.

cond-mat.supr-con

Generic example of algebraic bosonisation

Two identical non-interacting fermions in a three-dimensional harmonic oscillator well are bosonised exactly according to a recently developed general algebraic scheme. Rotational invariance is taken into account within the scheme for the first time. The example is generic for the excitation spectra of finite systems, in particular for the appearance of bands in spectra. A connection to the formalism of the fractional quantum Hall effect is pointed out.

quant-ph

Fundamental invariants of many-body Hilbert space

Many-body Hilbert space is a functional vector space with the natural structure of an algebra, in which vector multiplication is ordinary multiplication of wave functions. This algebra is finite-dimensional, with exactly $N!^{d-1}$ generators for $N$ identical particles, bosons or fermions, in $d$ dimensions. The generators are called shapes. Each shape is a possible many-body vacuum. Shapes are natural generalizations of the ground-state Slater determinant to more than one dimension. Physical states, including the ground state, are superpositions of shapes with symmetric-function coefficients, for both bosons and fermions. These symmetric functions may be interpreted as bosonic excitations of the shapes. The algebraic structure of Hilbert space described here provides qualitative insights into long-standing issues of many-body physics, including the fermion sign problem and the microscopic origin of bands in the spectra of finite systems.

physics.gen-ph

Fundamental building blocks of strongly correlated wave functions

The calculation of realistic N-body wave functions for identical fermions is still an open problem in physics, chemistry, and materials science, even for N as small as two. A recently discovered fundamental algebraic structure of many-body Hilbert space allows an arbitrary many-fermion wave function to be written in terms of a finite number of antisymmetric functions called shapes. Shapes naturally generalize the single-Slater-determinant form for the ground state to more than one dimension. Their number is exactly $N!^{d-1}$ in $d$ dimensions. An efficient algorithm is described to generate all fermion shapes in spaces of odd dimension, which improves on a recently published general algorithm. The results are placed in the context of contemporary investigations of strongly correlated electrons.

quant-ph

Natural generalization of the ground-state Slater determinant to more than one dimension

The basic question is addressed, how the space dimension $d$ is encoded in the Hilbert space of $N$ identical fermions. There appears a finite number $N!^{d-1}$ of many-body wave functions, called shapes, which cannot be generated by trivial combinatorial extension of the one-dimensional ones. A general algorithm is given to list them all in terms of standard Slater determinants. Conversely, excitations which can be induced from the one-dimensional case are bosonised into a system of distinguishable bosons, called Euler bosons, much like the electromagnetic field is quantized in terms of photons distinguishable by their wave numbers. Their wave functions are given explicitly in terms of elementary symmetric functions, reflecting the fact that the fermion sign problem is trivial in one dimension. The shapes act as vacua for the Euler bosons. They are the natural generalization of the single-Slater-determinant form for the ground state to more than one dimension. In terms of algebraic invariant theory, the shapes are antisymmetric invariants which finitely generate the $N$-fermion Hilbert space as a graded algebra over the ring of symmetric polynomials. Analogous results hold for identical bosons.

quant-ph

Fermi arcs and pseudogap emerging from dimensional crossover at the Fermi surface in La$_{2-x}$Sr$_x$CuO$_4$

The doping mechanism and realistic Fermi surface (FS) evolution of La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) are modelled within an extensive ab-initio framework including advanced band-unfolding techniques. We show that ordinary Kohn-Sham DFT+U can reproduce the observed metal-insulator transition, when not restricted to the paramagnetic solution space. Arcs are self-doped by orbital charge transfer within the Cu-O planes, while the introduced Sr charge is strongly localized. Arc protection and the inadequacy of the rigid-band picture are consequences of a rapid change in orbital symmetry at the Fermi energy: the material undergoes a dimensional crossover along the Fermi surface, between the nodal (2D) and antinodal (3D) regions. In LSCO, this crossover accounts for FS arcs, the antinodal pseudogap, and insulating behavior in $c$-axis conductivity, all ubiquitous phenomena in high-T$_c$ cuprates. Ligand Coulomb integrals involving out-of-plane sites are principally responsible for the most striking effects observed by ARPES in LSCO.

cond-mat.mtrl-sci

Multiband responses in high-Tc cuprate superconductors

We report on the interplay of localized and extended degrees of freedom in the metallic state of high-temperature superconductors in a multiband setting. Various ways in which the bare magnetic response may become incommensurate are measured against both phenomenological and theoretical requirements. In particular, the pseudogap temperature is typically much higher than the incommensurability temperature. When microscopic strong-coupling effects with real-time dynamics between copper and oxygen sites are included, they tend to restore commensurability. Quantum transport equations for low-dimensional multiband electronic systems are used to explain the linear doping dependence of the dc conductivity and the doping and temperature dependence of the Hall number in the underdoped LSCO compounds. Coulomb effects of dopands are inferred from the doping evolution of the Hartree-Fock model parameters.

cond-mat.str-el

Electron wave-functions in a magnetic field

The problem of a single electron in a magnetic field is revisited from first principles. It is shown that the standard quantization, used by Landau, is inconsistent for this problem, whence Landau's wave functions spontaneously break the gauge symmetry of translations in the plane. Because of this Landau's (and Fock's) wave functions have a spurious second quantum number. The one-body wave function of the physical orbit, with only one quantum number, is derived, and expressed as a superposition of Landau's wave functions. Conversely, it is shown that Landau's wave functions are a limiting case of physical solutions of a different problem, where two quantum numbers naturally appear. When the translation gauge symmetry is respected, the degeneracy related to the choice of orbit center does not appear in the one-body problem.

physics.gen-ph

In-plane oxygens in high-temperature superconducting cuprates

The role of the oxygen degree of freedom in the cuprates' superconducting planes is analyzed in detail. Structural and photoemission results are reviewed to show that the most sparse description of the in-plane electronic states requires explicit control of the oxygens. For metallic states, the relative contributions of oxygen and copper vary along the Fermi surface, with the arc metallicity dominantly oxygen-derived. For the magnetic responses, we find that the observed incommensurability arises naturally if one keeps separate the roles of the two sites. For the charge order in LBCO, we propose a scenario, based on magnetic interactions in the plane. We stress the need for further experimental investigations of the evolution of the intracell charge distribution with doping, and for a better theoretical understanding of the large particle-hole-symmetry breaking required for successful phenomenologies, but difficult to reconcile with ab initio calculations.

cond-mat.str-el

Collective effects of the Coulomb interaction in anharmonic quantum dots

Deviations from the uniform oscillator spacing, related to the shape of the confining potential, have a strong influence on few-electron states in quantum dots when Coulomb effects are included. Distinct signatures are found for level spacings increasing (pot shape) and decreasing (cone shape) with energy. Cone deformations affect the levels near the ground state, such that observable effects are predicted. Pot deformations partially negate the effect of the Coulomb force, thus their spectra are similar to those of a perfect oscillator with a smaller Coulomb repulsion. The Coulomb force is treated by exact diagonalization, for which purpose efficient closed-form expressions for the matrix elements are derived. The Coulomb matrix element in relative coordinates is reduced to a single sum over four binomial coefficients, for which simple analytic approximations are found.

cond-mat.mes-hall

Destabilization of the Zhang-Rice singlet at optimal doping

The construction of the Zhang-Rice singlet is revisited in the light of recent understanding of high-temperature superconductors at optimal doping. A minimal local model is derived which contains the physical regime found relevant for ARPES experiments, characterized by significant direct oxygen-oxygen hopping. For the values of orbital parameters indicated by experiment, the Zhang-Rice singlet is strongly mixed with a pure oxygen singlet of the same symmetry. The destabilization of the Zhang-Rice ground state is due to the oxygen singlet having twice as large a coherence factor with respect to oxygen-oxygen hopping. An analogous quantum phase transition is identified in the t-t'-J model. The orbital-antisymmetric copper-oxygen singlet is confirmed to be irrelevant, as found originally. The usual symmetry analysis is extended to include dynamical symmetries.

cond-mat.str-el

The electronic pseudogap in optimally doped NCCO

We study the effect of antiferromagnetic correlations in the three-band Emery model, in comparison with the experimental angle-resolved photoemission (ARPES) spectra in optimally doped NCCO. The same calculation, formerly used to describe BSCCO, is relevant here, but in contrast to BSCCO, where quantum paramagnon fluctuations are important, the characteristic energy of the dispersive paramagnons in NCCO is of the order of Tc. The wide dispersing features of the single-electron spectrum in NCCO are analogous to the BSCCO hump. The Fermi surface is pseudogapped in both the nodal and antinodal directions, although the detailed features differ, being dominated by loss of intensity in the nodal direction, and loss of coherence in the antinodal one. Direct oxygen-oxygen hopping is important in NCCO as well as in BSCCO, in order to obtain overall agreement with the measured ARPES spectra.

cond-mat.str-el

Kinetic glass behavior in a diffusive model

Three properties of the Edwards-Anderson model with mobile bonds are investigated which are characteristic of kinetic glasses. First is two-time relaxation in aged systems, where a significant difference is observed between spin and bond autocorrelation functions. The spin subsystem does not show two-time behavior, and the relaxation is stretched exponential. The bond subsystem shows two-time behavior, with the first relaxation nearly exponential and the second similar to the spin one. Second is the two-temperature behavior, which can be tuned by bond dilution through the full range reported in the literature. Third is the rigid-to-floppy transition, identified as a function of bond dilution. Simple Glauber Monte Carlo evolution without extraneous constraints reproduces the behavior of classical kinetic simulations, with the bond (spin) degree of freedom corresponding to configurational (orientational) disorder.

cond-mat.dis-nn