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Andrzej M. Oleś

Publications and source records attributed to Andrzej M. Oleś.

At least 37 records · Page 2Linked to original sources

Chiral phonons in honeycomb sublattice of layered CoSn-like compounds

Hexagonal and kagome lattices exhibit extraordinary electronic properties. It is a natural consequence of additional discrete degree of freedom associated with a valley or the occurence of electronic flat-bands. Combination of both types of lattices, observed in CoSn-like compounds, leads not only to the topological electronic behavior, but also to the emergence of chiral phonon modes. Here, we study CoSn-like compounds in the context of realization of chiral phonons. Previous theoretical studies demonstrated that the chiral phonons can be found in ideal two-dimensional hexagonal or kagome lattices. However, it turns out that in the case of CoSn-like systems with the $P6/mmm$ symmetry, the kagome lattice formed by $d$-block element is decorated by the additional $p$-block atom. This results in a two dimensional triangular lattice of atoms with non-equal masses and the absence of chiral phonons in the kagome plane. Contrary to this, the interlayer hexagonal lattice of $p$-block atoms is preserved and allows for the realization of chiral phonons. We discuss properties of these chiral phonons in seven CoSn-like compounds and demonstrate that they do not depend on atomic mass ratio or the presence of intrinsic magnetic order. The chiral phonons of $d$-block atoms can be restored by removing the inversion symmetry. The latter is possible in the crystal structure of CoGe and RhPb with the reduced symmetry ($P\bar{6}2m$) and distorted-kagome-like lattice.

cond-mat.mtrl-sci↗

Electronic and dynamical properties of CeRh$_{2}$As$_{2}$: Role of Rh$_{2}$As$_{2}$ layers and expected hidden orbital order

Recently discovered heavy fermion CeRh$_{2}$As$_{2}$ compound crystallizes in the nonsymmorphic $P4/nmm$ symmetry, which enables the occurrence of topological protection. Experimental results show that this material exhibits unusual behavior, which is manifested by the appearance of two superconducting phases. In this work, we uncover and discuss a role of Rh$_{2}$As$_{2}$ layers and their impact on the electronic and dynamical properties of the system. The location of Ce atoms between two non-equivalent layers allows for the realization of hidden orbital order. We point out that the electronic band structure around the Fermi level is associated mostly with Ce $4f$ and Rh $4d$ orbitals and suggest the occurrence of the Lifshitz transition induced by the external magnetic field. We discuss also the role played by the $f$--$d$ orbital hybridization in the electronic band structure.

cond-mat.mtrl-sci↗

Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO$_2$ planes

Superconductivity found in doped NdNiO$_2$ is puzzling as two local symmetries of doped NiO$_2$ layers compete, with presumably far-reaching implications for the involved mechanism: a cuprate-like regime with Zhang-Rice singlets {\cblue is replaced by local triplet states at realistic values of charge-transfer energy, which would suggest a rather different superconductivity scenario from high-$T_c$ cuprates}. We address this competition by investigating Ni$_4$O$_8$ clusters with periodic boundary conditions in the parameter range relevant for the superconducting nickelates. With increasing value of charge-transfer energy we observe upon hole doping the expected crossover from the cuprate regime dominated by Zhang-Rice singlets to the local triplet states. We find that smaller charge-transfer energy $Δ$ is able to drive this change of the ground state character when realistic values for nickel-oxygen repulsion $U_{dp}$ are taken into account. For large values of the charge-transfer energy, oxygen orbitals are less important than in superconducting cuprates as their spectral weight is found only at rather high excitation energies. However, a second Ni($3d$) orbital can easily become relevant, with either the $xy$ or the $3z^2-r^2$ orbitals contributing in addition to the $x^2-y^2$ orbital {\cblue to the formation of triplet states. In addition,} our result that $U_{dp}$ (acting between Ni and O) favors onsite triplets implies that correlation effects beyond purely onsite interactions should be taken into account when obtaining effective two-band models.

cond-mat.str-el↗

Discovery of the soft electronic modes of the trimeron order in magnetite

The Verwey transition in magnetite (Fe$_3$O$_4$) is the first metal-insulator transition ever observed and involves a concomitant structural rearrangement and charge-orbital ordering. Due to the complex interplay of these intertwined degrees of freedom, a complete characterization of the low-temperature phase of magnetite and the mechanism driving the transition have long remained elusive. It was demonstrated in recent years that the fundamental building blocks of the charge-ordered structure are three-site small polarons called trimerons. However, electronic collective modes of this trimeron order have not been detected to date, and thus an understanding of the dynamics of the Verwey transition from an electronic point of view is still lacking. Here, we discover spectroscopic signatures of the low-energy electronic excitations of the trimeron network using terahertz light. By driving these modes coherently with an ultrashort laser pulse, we reveal their critical softening and hence demonstrate their direct involvement in the Verwey transition. These findings represent the first observation of soft modes in magnetite and shed new light on the cooperative mechanism at the origin of its exotic ground state.

cond-mat.str-el↗

Orbital Rotations induced by Charges of Polarons and Defects in Doped Vanadates

We explore the competiton of doped holes and defects that leads to the loss of orbital order in vanadate perovskites. In compounds such as La$_{1-{\sf x}}$Ca$_{\,\sf x}$VO$_3$ spin and orbital order result from super-exchange interactions described by an extended three-orbital degenerate Hubbard-Hund model for the vanadium $t_{2g}$ electrons. Long-range Coulomb potentials of charged Ca$^{2+}$ defects and $e$-$e$ interactions control the emergence of defect states inside the Mott gap. The quadrupolar components of the Coulomb fields of doped holes induce anisotropic orbital rotations of degenerate orbitals. These rotations modify the spin-orbital polaron clouds and compete with orbital rotations induced by defects. Both mechanisms lead to a mixing of orbitals, and cause the suppression of the asymmetry of kinetic energy in the $C$-type magnetic phase. We find that the gradual decline of orbital order with doping, a characteristic feature of the vanadates, however, has its origin not predominantly in the charge carriers, but in the off-diagonal couplings of orbital rotations induced by the charges of the doped ions.

cond-mat.str-el↗

Quantum phase transitions in the spin-1 Kitaev-Heisenberg chain

Recently, it has been proposed that higher-spin analogues of the Kitaev interactions $K>0$ may also occur in a number of materials with strong Hund's and spin-orbit coupling. In this work, we use Lanczos diagonalization and density matrix renormalization group methods to investigate numerically the $S=1$ Kitaev-Heisenberg model. The ground-state phase diagram and quantum phase transitions are investigated by employing local and nonlocal spin correlations. We identified two ordered phases at negative Heisenberg coupling $J<0$: a~ferromagnetic phase with $\langle S_i^zS_{i+1}^z\rangle>0$ and an intermediate left-left-right-right phase with $\langle S_i^xS_{i+1}^x\rangle\neq 0$. A~quantum spin liquid is stable near the Kitaev limit, while a topological Haldane phase is found for $J>0$.

cond-mat.str-el↗

Probing the chirality of 1D Majorana edge states around a 2D nanoflake in a superconductor

The interplay between superconductivity, magnetic field and spin-orbit coupling can lead to the realization of non--trivial topological phases. Recent experiments have found signatures of such phases in magnetic nanoflakes formed by nanostructures coupled to a superconducting substrate. These heterostructures comprise a topologically non-trivial region surrounded by a trivial one due to the finite magnetic exchange field induced by the magnetic nanoflake. The analysis of the topological phase diagram of such a system shows that a similar phase separation occurs by tuning the chemical potential of the nanoflake. In this paper, we study such a possibility in detail, analyzing the spatial extent of the edge modes circulating around the nanoflake and discussing some practical implementations. We also show how the chirality of Majorana edge states can be probed using scanning tunneling spectroscopy with a double tip setup.

cond-mat.mes-hall↗

Origin of monoclinic distortion and its impact on the electronic properties in KO$_2$

We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature phase. After calculating phonon dispersion relations in the high-temperature tetragonal $I4/mmm$ structure, we identify a soft phonon mode leading to the monoclinic $C2/c$ symmetry and optimize the crystal geometry resulting from this mode. Thus we reveal a displacive character of the structural transition with the group-subgroup relation between the tetragonal and monoclinic phases. We compare the electronic structure of KO$_2$ with antiferromagnetic spin order in the tetragonal and monoclinic phases. We emphasize that realistic treatment of the electronic structure requires including the local Coulomb interaction $U$ in the valence orbitals of the O$^-_2$ ions. The presence of the `Hubbard' $U$ leads to the gap opening at the Fermi energy in the tetragonal structure without orbital order but with weak spin-orbit interaction. We remark that the gap opening in the tetragonal phase could also be obtained when the orbital order is initiated in the calculations with a realistic value of $U$. Finally, we show that the local Coulomb interactions and the finite lattice distortion, which together lead to the orbital order via the Jahn-Teller effect, are responsible for the enhanced insulating gap in the monoclinic structure.

cond-mat.str-el↗

Quantum phase transitions in a spin-1 antiferromagnetic chain with long-range interactions and modulated single-ion anisotropy

We study the phase diagram of spin-1 antiferromagnetic chain with isotropic antiferromagnetic interactions decaying with a power-law $\propto r^{-α}$ ($α\ge 1$) accompanied by modulated single-ion anisotropy. Employing the techniques of the density-matrix renormalization group, effects of long-range interactions and single-ion anisotropy on a variety of correlations are investigated. In order to check the consistency, the fidelity susceptibilities are evaluated across quantum phase transitions. The quantum critical points are faithfully detected and orders of phase transitions are determined. The correlation-length critical exponent is extracted from scaling functions of the fidelity susceptibility. The presence of long-range interactions leads to quantitative change of the phase boundaries and reduces the order of phase transition under certain conditions. A direct first-order transition between the periodic Néel phase and the large-$D$ phase occurs for slowly decaying antiferromagnetic interactions.

cond-mat.str-el↗

First principles study of topological phase in chains of $3d$ transition metals

Recent experiments have shown the signatures of Majorana bound states at the ends of magnetic chains deposited on a superconducting substrate. Here, we employ first principles calculations to directly investigate the topological properties of $3d$ transition metal nanochains (i.e., Mn, Cr, Fe and Co). In contrast to the previous studies [Nadj-Perge et al. Science 346, 602 (2014) and Ruby et al. Nano Lett. 17, 4473 (2017)], we found the exact tight binding models in the Wannier orbital basis for the isolated chains as well as for the surface--deposited wires. Based on these models, we calculate topological invariant of $\mathbb{Z}_2$ phase for all systems. Our results for the isolated chains demonstrate the existence of the topological phase only in the Mn and Co systems. We considered also a non-collinear magnetic order as a source of the non--trivial topological phase and found that this type of magnetic order is not a stable ground state in the Fe and Co isolated chains. Further studies showed that a coupling between the chain and substrate leads to strong modification of the band structure. Moreover, the analysis of the topological invariant indicates a possibility of emergence of the topological phase in all studied nanochains deposited on the Pb surface. Therefore, our results demonstrate an important role of the coupling between deposited atoms and a substrate for topological properties of nanosystems.

cond-mat.mtrl-sci↗

Low-Temperature Phase of the Cd$_2$Re$_2$O$_7$ Superconductor: Ab initio Phonon Calculations and Raman Scattering

Using an {\it ab initio} approach, we report a phonon soft mode in the tetragonal structure described by the space group $I4_{1}22$ of the $1$ K $5d$ superconductor Cd$_2$Re$_2$O$_7$. It induces an orthorhombic distortion to a crystal structure described by the space group $F222$ which hosts the superconducting state. This new phase has a lower total energy than the other known crystal structures of Cd$_2$Re$_2$O$_7$. Comprehensive temperature dependent Raman scattering experiments on isotope enriched samples, $^{116}$Cd$_2$Re$_2{^{18}}$O$_7$, not only confirm the already known structural phase transitions but also allow us to identify a new characteristic temperature regime around $\sim 80$ K, below which the Raman spectra undergo remarkable changes with the development of several sharp modes and mode splitting. Together with the results of the \textit{ab initio} phonon calculations we take these observations as strong evidence for another phase transition to a novel low-temperature crystal structure of Cd$_2$Re$_2$O$_7$.

cond-mat.supr-con↗

Tuning Crystal Field Potential by Orbital Dilution in $d^4$ Oxides

We investigate the interplay between Coulomb driven orbital order and octahedral distortions in strongly correlated Mott insulators due to orbital dilution, i.e., doping by metal ions without an orbital degree of freedom. In particular, we focus on layered transition metal oxides and study the effective spin-orbital exchange due to $d^3$ substitution at $d^4$ sites. The structure of the $d^3-d^4$ spin-orbital coupling between the impurity and the host in the presence of octahedral rotations favors a distinct type of orbital polarization pointing towards the impurity and outside the impurity--host plane. This yields an effective lattice potential that generally competes with that associated with flat octahedra and, in turn, can drive an inversion of the crystal field interaction.

cond-mat.str-el↗

Spectral properties of spin-orbital polarons as a fingerprint of orbital order

Transition metal oxides are a rich group of materials with very interesting physical properties that arise from the interplay of the charge, spin, orbital, and lattice degrees of freedom. One interesting consequence of this, encountered in systems with orbital degeneracy, is the coexistence of long range magnetic and orbital order, and the coupling between them. In this paper we develop and study an effective spin-orbital superexchange model for $e_g^3$ systems and use it to investigate the spectral properties of a charge (hole) injected into the system, which is relevant for photoemission spectroscopy. Using an accurate, semi-analytical, magnon expansion method, we gain insight into various physical aspects of these systems and demonstrate a number of subtle effects, such as orbital to magnetic polaron crossover, the coupling between orbital and magnetic order, as well as the orbital order driving the system towards one-dimensional quantum spin liquid behavior. Our calculations also suggest a potentially simple experimental verification of the character of the orbital order in the system, something that is not easily accessible through most experimental techniques.

cond-mat.str-el↗

Criticality and factorization in the Heisenberg chain with Dzyaloshinskii-Moriya interaction

In this work, we address the ground state properties of the anisotropic spin-1/2 Heisenberg XYZ chain under the interplay of magnetic fields and the Dzyaloshinskii-Moriya (DM) interaction which we interpret as an electric field. The identification of the regions of enhanced sensitivity determines criticality in this model. We calculate the Wigner-Yanase skew information (WYSI) as a coherence witness of an arbitrary two-qubit state under specific measurement bases. The WYSI is demonstrated to be a good indicator for detecting the quantum phase transitions. The finite-size scaling of coherence susceptibility is investigated. We find that the factorization line in the antiferromagnetic phase becomes the factorization volume in the gapless chiral phase induced by DM interactions, implied by the vanishing concurrence for a wide range of field. We also present the phase diagram of the model with three phases: antiferromagnetic, paramagnetic, and chiral, and point out a few common mistakes in deriving the correlation functions for the systems with broken reflection symmetry.

cond-mat.str-el↗

Orbital Symmetry and Orbital Excitations in High-$T_c$ Superconductors

We discuss a few possibilities of high-$T_c$ superconductivity with more than one orbital symmetry contributing to the pairing. First, we show that the high energies of orbital excitations in various cuprates suggest a simplified model with a single orbital of $x^2-y^2$ symmetry doped by holes. Next, several routes towards involving both $e_g$ orbital symmetries for doped holes are discussed: (i) some give superconductivity in a CuO$_2$ monolayer on Bi2212 superconductors, Sr$_2$CuO$_{4-δ}$, Ba$_2$CuO$_{4-δ}$, while (ii) others as nickelate heterostructures or Eu$_{2-x}$Sr$_x$NiO$_4$, could in principle realize it as well. At low electron filling of Ru ions, spin-orbital entangled states of $t_{2g}$ symmetry contribute in Sr$_2$RuO$_4$. Finally, electrons with both $t_{2g}$ and $e_g$ orbital symmetries contribute to the superconducting properties and nematicity of Fe-based superconductors, pnictides or FeSe. Some of them provide examples of orbital-selective Cooper pairing.

cond-mat.supr-con↗

Spin-orbital order in LaMnO$_3$: $d-p$ model study

Using the multiband $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional MnO$_3$ lattice such as realized in LaMnO$_3$. The orbital order is induced and stabilized by particular checkerboard pattern of oxygen distortions arising from the Jahn-Teller effect in the presence of strong Coulomb interactions on $e_g$ orbitals of Mn ions. We show that the spin-orbital order can be modeled using a simple \textit{Ansatz} for local crystal fields alternating between two sublattices on Mn ions, which have non-equivalent neighboring oxygen distortions in $ab$ planes. The simple and computationally very inexpensive $d-p$ model reproduces correctly nontrivial spin-orbital order observed in undoped LaMnO$_3$. Orbital order is very robust and is reduced by $\sim 3$ \% for large self-doping in the metallic regime.

cond-mat.str-el↗

Defect-induced orbital polarization and collapse of orbital order in doped vanadium perovskites

We explore mechanisms of orbital order decay in doped Mott insulators $R_{1-x}$(Sr,Ca)$_x$VO$_3$ ($R=\,$Pr,Y,La) caused by charged (Sr,Ca) defects. Our unrestricted Hartree-Fock analysis focuses on the combined effect of random, charged impurities and associated doped holes up to $x=0.5$. The study is based on a generalized multi-band Hubbard model for the relevant vanadium $t_{2g}$ electrons, and includes the long-range (i) Coulomb potentials of defects and (ii) electron-electron interactions. We show that the rotation of occupied $t_{2g}$ orbitals, induced by the electric field of defects, is a very efficient perturbation that largely controls the suppression of orbital order in these compounds. We investigate the inverse participation number spectra and find that electron states remain localized on few sites even in the regime where orbital order is collapsed. From the change of kinetic and superexchange energy we can conclude that the motion of doped holes, which is the dominant effect for the reduction of magnetic order in high-$T_c$ compounds, is of secondary importance here.

cond-mat.str-el↗

Magnon dressing by orbital excitations in ferromagnetic planes of K$_2$CuF$_4$ and LaMnO$_3$

We show that even when spins and orbitals disentangle in the ground state, spin excitations are renormalized by the local tuning of $e_g$ orbitals in ferromagnetic planes of K$_2$CuF$_4$ and LaMnO$_3$. As a result, dressed spin excitations (magnons) obtained within the electronic model propagate as quasiparticles and their energy renormalization depends on momentum ${\vec k}$. Therefore magnons in spin-orbital systems go beyond the paradigm of the effective Heisenberg model with nearest neighbor spin exchange derived from the ground state --- spin-orbital entanglement in excited states predicts large magnon softening at the Brillouin zone boundary, and in case of LaMnO$_3$ the magnon energy at the $M=(π,π)$ point may be reduced by $\sim 45$\%. In contrast, simultaneously the stiffness constant near the Goldstone mode is almost unaffected. We elucidate physics behind magnon renormalization in spin-orbital systems and explain why long wavelength magnons are unrenormalized while simultaneously energies of short wavelength magnons are reduced by orbital fluctuations. In fact, the ${\vec k}$-dependence of the magnon energy is modified mainly by dispersion which originates from spin exchange between second neighbors along the cubic axes $a$ and $b$.

cond-mat.str-el↗