arXiv subjects

Harald O. Jeschke

Publications and source records attributed to Harald O. Jeschke.

At least 55 records · Page 3Linked to original sources

arXiv2021

Magnetic field induced quantum spin liquid in the two coupled trillium lattices of K$_2$Ni$_2$(SO$_4$)$_3$

Quantum spin liquids are exotic states of matter which form when strongly frustrated magnetic interactions induce a highly entangled quantum paramagnet far below the energy scale of the magnetic interactions. Three-dimensional cases are especially challenging due to the significant reduction of the influence of quantum fluctuations. Here, we report the magnetic characterization of {\kni} forming a three dimensional network of Ni$^{2+}$ spins. Using density functional theory calculations we show that this network consists of two interconnected spin-1 trillium lattices. In the absence of a magnetic field, magnetization, specific heat, neutron scattering and muon spin relaxation experiments demonstrate a highly correlated and dynamic state, coexisting with a peculiar, very small static component exhibiting a strongly renormalized moment. A magnetic field $B \gtrsim 4$ T diminishes the ordered component and drives the system in a pure quantum spin liquid state. This shows that a system of interconnected $S=1$ trillium lattices exhibit a significantly elevated level of geometrical frustration.

cond-mat.str-el↗

arXiv2021

Superconductivity with High Upper Critical Field in the Cubic Centrosymmetric $η$-Carbide Nb$_4$Rh$_2$C$_{1-δ}$

The upper critical field is a fundamental measure of the strength of superconductivity in a material. It is also a cornerstone for the realization of superconducting magnet applications. The critical field arises because of the Copper pair breaking at a limiting field, which is due to the Pauli paramagnetism of the electrons. The maximal possible magnetic field strength for this effect is commonly known as the Pauli paramagnetic limit given as $μ_0 H_{\rm Pauli} \approx 1.86{\rm [T/K]} \cdot T_{\rm c}$ for a weak-coupling BCS superconductor. The violation of this limit is only rarely observed. Exceptions include some low-temperature heavy fermion and some strongly anisotropic superconductors. Here, we report on the superconductivity at 9.75 K in the centrosymmetric, cubic $η$-carbide-type compound Nb$_4$Rh$_2$C$_{1-δ}$, with a normalized specific heat jump of $ΔC/γT_{\rm c} =$ 1.64. We find that this material has a remarkably high upper critical field of $μ_0 H_{\rm c2}{\rm (0)}$ =~28.5~T, which is exceeding by far its weak-coupling BCS Pauli paramagnetic limit of $μ_0 H_{\rm Pauli}$~=~18.1 T. Determination of the origin and consequences of this effect will represent a significant new direction in the study of critical fields in superconductors.

cond-mat.supr-con↗

arXiv2021

Spin Vortex Crystal Order in Organic Triangular Lattice Compound

Organic salts represent an ideal experimental playground for studying the interplay between magnetic and charge degrees of freedom, which has culminated in the discovery of several spin-liquid candidates, such as $κ$-(ET)$_2$Cu$_2$(CN)$_3$ ($κ$-Cu). Recent theoretical studies indicate the possibility of chiral spin liquids stabilized by ring-exchange, but the parent states with chiral magnetic order have not been observed in this material family. In this work, we discuss the properties of the recently synthesized $κ$-(BETS)$_2$Mn[N(CN)$_2$]$_3$ ($κ$-Mn). Based on analysis of specific heat, magnetic torque, and NMR measurements combined with ab initio calculations, we identify a spin-vortex crystal order. These observations definitively confirm the importance of ring-exchange in these materials, and support the proposed chiral spin-liquid scenario for triangular lattice organics.

cond-mat.str-el↗

arXiv2021

Field-tunable toroidal moment in a chiral-lattice magnet

A toroidal dipole moment appears independent of the electric and magnetic dipole moment in the multipole expansion of electrodynamics. It arises naturally from vortex-like arrangements of spins. Observing and controlling spontaneous long-range orders of toroidal moments are highly promising for spintronics but remain challenging. Here we demonstrate that a vortex-like spin configuration with a staggered arrangement of toroidal moments, a ferritoroidal state, is realized in a chiral triangular-lattice magnet BaCoSiO4. Upon applying a magnetic field, we observe multi-stair toroidal transitions correlating directly with metamagnetic transitions. We establish a first-principles microscopic Hamiltonian that explains both the formation of toroidal states and the metamagnetic toroidal transition as a combined effect of the magnetic frustration and the Dzyaloshinskii-Moriya interactions allowed by the crystallographic chirality in BaCoSiO4.

cond-mat.str-el↗

arXiv2020

Importance of Fermi surface and magnetic interactions for the superconducting dome in electron doped FeSe intercalates

The van-der-Waals gap of iron chalcogenide superconductors can be intercalated with a variety of inorganic and organic compounds that modify the electron doping level of the iron layers. In Lix(C3N2H10)0.37FeSe, a dome in the superconducting transition temperature Tc has been reported to occur in the doping range of x=0.06 to x=0.68. We use a combination of density functional theory and spin fluctuation theory to capture the evolution of superconducting transition temperatures theoretically. We clearly demonstrate how the changing electronic structure supports an increasing superconducting Tc. The suppression of Tc at high doping levels can, however, only be understood by analyzing the magnetic tendencies, which evolve from stripe-type at low doping to bicollinear at high doping.

cond-mat.supr-con↗

arXiv2019

Breathing chromium spinels: a showcase for a variety of pyrochlore Heisenberg Hamiltonians

We address the long-standing problem of the microscopic origin of the richly diverse phenomena in the chromium breathing pyrochlore material family. Combining electronic structure and renormalization group techniques we resolve the magnetic interactions and analyze their reciprocal-space susceptibility. We show that the physics of these materials is principally governed by long-range Heisenberg Hamiltonian interactions, a hitherto unappreciated fact. Our calculations uncover that in these isostructural compounds, the choice of chalcogen triggers a proximity of the materials to classical spin liquids featuring degenerate manifolds of wave-vectors of different dimensions: A Coulomb phase with three-dimensional degeneracy for LiInCr4O8 and LiGaCr4O8, a spiral spin liquid with two-dimensional degeneracy for CuInCr4Se8 and one-dimensional line degeneracies characteristic of the face-centered cubic antiferromagnet for LiInCr4S8, LiGaCr4S8 and CuInCr4S8. The surprisingly complex array of prototypical pyrochlore behaviors we discovered in chromium spinels may inspire studies of transition paths between different semi-classical spin liquids by doping or pressure.

cond-mat.str-el↗

arXiv2019

Rashba-like spin splitting along three momentum directions in trigonal layered PtBi2

Spin-orbit coupling (SOC) has gained much attention for its rich physical phenomena and highly promising applications in spintronic devices. The Rashba-type SOC in systems with inversion symmetry breaking is particularly attractive for spintronics applications since it allows for flexible manipulation of spin current by external electric fields. Here, we report the discovery of a giant anisotropic Rashba-like spin splitting along three momentum directions (3D Rashba-like spin splitting) with a helical spin polarization around the M points in the Brillouin zone of trigonal layered PtBi2. Due to its inversion asymmetry and reduced symmetry at the M point, Rashba-type as well as Dresselhaus-type SOC cooperatively yield a 3D spin splitting with alpha~ 4.36 eVA in PtBi2. The experimental realization of 3D Rashba-like spin splitting not only has fundamental interests but also paves the way to the future exploration of a new class of material with unprecedented functionalities for spintronics applications.

cond-mat.mtrl-sci↗

arXiv2019

Large Resistivity Reduction in Mixed-Valent CsAuBr$_3$ Under Pressure

We report on high-pressure $p \leq 45$ GPa resistivity measurements on the perovskite-related mixed-valent compound CsAuBr$_3$. The compounds high-pressure resistivity can be classified into three regions: For low pressures ($p < 10$ GPa) an insulator to metal transition is observed; between $p= 10$ GPa and 14 GPa the room temperature resistivity goes through a minimum and increases again; above $p = 14$ GPa a semiconducting state is observed. From this pressure up to the highest pressure of $p = 45$ GPa reached in this experiment, the room-temperature resistivity remains nearly constant. We find an extremely large resistivity reduction between ambient pressure and 10 GPa by more than 6 orders of magnitude. This decrease is among the largest reported changes in the resistivity for this narrow pressure regime. We show - by an analysis of the electronic band structure evolution of this material - that the large change in resistivity under pressure in not caused by a crossing of the bands at the Fermi level. We find that it instead stems from two bands that are pinned at the Fermi level and that are moving towards one another as a consequence of the mixed-valent to single-valent transition. This mechanism appears to be especially effective for the rapid buildup of the density of states at the Fermi level.

cond-mat.mtrl-sci↗

arXiv2019

Successive phase transitions and quantum magnetization plateau in the spin-1 triangular-lattice antiferromagnet Ba$_2$La$_2$NiTe$_2$O$_{12}$

The crystal structure and magnetic properties of the spin-1 triangular-lattice antiferromagnet Ba$_2$La$_2$NiTe$_2$O$_{12}$ are reported. Its crystal structure is trigonal $R\bar{3}$, which is the same as that of Ba$_2$La$_2$NiW$_2$O$_{12}$ [Y. Doi et al., J. Phys.: Condens. Matter 29, 365802 (2017)]. However, the exchange interaction $J/k_{\mathrm{B}}\simeq19$ K is much greater than that observed in the tungsten system. At zero magnetic field, Ba$_2$La$_2$NiTe$_2$O$_{12}$ undergoes successive magnetic phase transitions at $T_{\mathrm{N}1}=9.8$ K and $T_{\mathrm{N}2}=8.9$ K. The ground state is accompanied by a weak ferromagnetic moment. These results indicate that the ground-state spin structure is a triangular structure in a plane perpendicular to the triangular lattice owing to the small easy-axis-type anisotropy. The magnetization curve exhibits the one-third plateau characteristic of a two-dimensional triangular-lattice Heisenberg-like antiferromagnet. Exchange constants are also evaluated using density functional theory (DFT). The DFT results demonstrate the large difference in the exchange constants between tellurium and tungsten systems and the good two-dimensionality of the tellurium system.

cond-mat.str-el↗

arXiv2019

Novel Fe-based superconductor LaFe2As2 in comparison with traditional pnictides

The recently discovered Fe-based superconductor (FeBS) LaFe2As2 seems to break away from an established pattern that doping FeBS beyond 0.2e/Fe destroys superconductivity. LaFe2As2 has an apparent doping of 0.5e, yet superconducts at 12.1 K. Its Fermi surface bears no visual resemblance with the canonical FeBS Fermiology. It also exhibits two phases, none magnetic and only one superconducting. We show that the difference between them has nonetheless magnetic origin, the one featuring disordered moments, and the other locally nonmagnetic. We find that La there assumes an unusual valence of +2.6 to +2.7, so that the effective doping is reduced to 0.30-0.35e. A closer look reveals the same key elements: hole Fermi surfaces near Gamma-Z and electron ones near the X-P lines, with the corresponding peak in susceptibility, and a strong tendency to stripe magnetism. The physics of LaFe2As2 is thus more similar to the FeBS paradigm than hitherto appreciated.

cond-mat.supr-con↗

arXiv2019

Quantum and Classical Phases of the Pyrochlore Heisenberg Model with Competing Interactions

We investigate the quantum Heisenberg model on the pyrochlore lattice for a generic spin $S$ in the presence of nearest-neighbor $J_{1}$ and second-nearest-neighbor $J_{2}$ exchange interactions. By employing the pseudofermion functional renormalization group method, we find, for $S=1/2$ and $S=1$, an extended quantum-spin-liquid phase centered around $J_{2}=0$, which is shown to be robust against the introduction of breathing anisotropy. The effects of temperature, quantum fluctuations, breathing anisotropies, and a $J_{2}$ coupling on the nature of the scattering profile, and the pinch points, in particular, are studied. For the magnetic phases of the $J_{1}$-$J_{2}$ model, quantum fluctuations are shown to renormalize phase boundaries compared to the classical model and to modify the ordering wave vectors of spiral magnetic states, while no new magnetic orders are stabilized.

cond-mat.str-el↗

arXiv2018

Two-dome superconductivity in FeS induced by a Lifshitz transition

Among iron chalcogenide superconductors, FeS can be viewed as a simple, highly compressed relative of FeSe without nematic phase and with weaker electronic correlations. Under pressure, however, the superconductivity of stoichiometric FeS disappears and reappears, forming two domes. We perform electronic structure and spin fluctuation theory calculations for tetragonal FeS in order to analyze the nature of the superconducting order parameter. In the random phase approximation we find a gap function with d-wave symmetry at ambient pressure, in agreement with several reports of a nodal superconducting order parameter in FeS. Our calculations show that, as a function of pressure, the superconducting pairing strength decreases until a Lifshitz transition takes place at 4.6 GPa. As a hole pocket with a large density of states appears at the Lifshitz transition, the gap symmetry is altered to sign-changing s-wave. At the same time the pairing strength is severely enhanced and increases up to a new maximum at 5.5 GPa. Therefore, our calculations naturally explain the occurrence of two superconducting domes in FeS.

cond-mat.supr-con↗

arXiv2018

Stability of the spiral spin liquid in MnSc$_2$S$_4$

We investigate the stability of the spiral spin liquid phase in MnSc$_2$S$_4$ against thermal and quantum fluctuations as well as against perturbing effects of longer-range interactions. Employing $ab~initio$ density functional theory (DFT) calculations we propose a realistic Hamiltonian for MnSc$_2$S$_4$, featuring second ($J_2$) and third $(J_3)$ neighbor Heisenberg interactions on the diamond lattice that are considerably larger than previously assumed. We argue that the combination of strong $J_2$ and $J_3$ couplings reproduces the correct magnetic Bragg peak position measured experimentally. Calculating the spin-structure factor within the pseudofermion functional-renormalization group technique we find that close to the magnetic phase transition the sizable $J_3$ couplings induce a strong spiral selection effect, in agreement with experiments. With increasing temperature the spiral selection becomes weaker such that in a window around three to five times the ordering temperature an approximate spiral spin liquid is realized in MnSc$_2$S$_4$.

cond-mat.str-el↗

arXiv2018

Evidence for electronically-driven ferroelectricity in the family of strongly correlated dimerized BEDT-TTF molecular conductors

By applying measurements of the dielectric constants and relative length changes to the dimerized molecular conductor $κ$-(BEDT-TTF)$_2$Hg(SCN)$_2$Cl, we provide evidence for order-disorder type electronic ferroelectricity which is driven by charge order within the (BEDT-TTF)$_2$ dimers and stabilized by a coupling to the anions. According to our density functional theory calculations, this material is characterized by a moderate strength of dimerization. This system thus bridges the gap between strongly dimerized materials, often approximated as dimer-Mott systems at 1/2 filling, and non- or weakly dimerized systems at 1/4 filling exhibiting charge order. Our results indicate that intra-dimer charge degrees of freedom are of particular importance in correlated $κ$-(BEDT-TTF)$_2$X salts and can create novel states, such as electronically-driven multiferroicity or charge-order-induced quasi-1D spin liquids.

cond-mat.str-el↗

arXiv2018

An efficient GPU algorithm for tetrahedron-based Brillouin-zone integration

We report an efficient algorithm for calculating momentum-space integrals in solid state systems on modern graphics processing units (GPUs). Our algorithm is based on the tetrahedron method, which we demonstrate to be ideally suited for execution in a GPU framework. In order to achieve maximum performance, all floating point operations are executed in single precision. For benchmarking our implementation within the CUDA programming framework we calculate the orbital-resolved density of states in an iron-based superconductor. However, our algorithm is general enough for the achieved improvements to carry over to the calculation of other momentum integrals such as, e.g. susceptibilities. If our program code is integrated into an existing program for the central processing unit (CPU), i.e. when data transfer overheads exist, speedups of up to a factor $\sim130$ compared to a pure CPU implementation can be achieved, largely depending on the problem size. In case our program code is integrated into an existing GPU program, speedups over a CPU implementation of up to a factor $\sim165$ are possible, even for moderately sized workloads.

physics.comp-ph↗

arXiv2017

Origin of the pressure-dependent T$_c$ valley in superconducting simple cubic phosphorus

Motivated by recent experiments, we investigate the pressure-dependent electronic structure and electron-phonon (\emph{e-ph}) coupling for simple cubic phosphorus by performing first-principle calculations within the full potential linearized augmented plane wave method. As a function of increasing pressure, our calculations show a valley feature in T$_c$, followed by an eventual decrease for higher pressures. We demonstrate that this T$_c$ valley at low pressures is due to two nearby Lifshitz transitions, as we analyze the band-resolved contributions to the \emph{e-ph} coupling. Below the first Lifshitz transition, the phonon hardening and shrinking of the $γ$ Fermi surface with $s$ orbital character results in a decreased T$_c$ with increasing pressure. After the second Lifshitz transition, the appearance of $δ$ Fermi surfaces with $3d$ orbital character generate strong \emph{e-ph} inter-band couplings in $αδ$ and $βδ$ channels, and hence lead to an increase of T$_c$. For higher pressures, the phonon hardening finally dominates, and T$_c$ decreases again. Our study reveals that the intriguing T$_c$} valley discovered in experiment can be attributed to Lifshitz transitions, while the plateau of T$_c$ detected at intermediate pressures appears to be beyond the scope of our analysis. This strongly suggests that besides \emph{e-ph} coupling, electronic correlations along with plasmonic contributions may be relevant for simple cubic phosphorous. Our findings hint at the notion that increasing pressure can shift the low-energy orbital weight towards $d$ character, and as such even trigger an enhanced importance of orbital-selective electronic correlations despite an increase of the overall bandwidth.

cond-mat.supr-con↗

arXiv2017

Signatures of a gearwheel quantum spin liquid in a spin-$\frac{1}{2}$ pyrochlore molybdate Heisenberg antiferromagnet

We theoretically investigate the low-temperature phase of the recently synthesized Lu$_2$Mo$_2$O$_5$N$_2$ material, an extraordinarily rare realization of a $S=1/2$ three-dimensional pyrochlore Heisenberg antiferromagnet in which Mo$^{5+}$ are the $S=1/2$ magnetic species. Despite a Curie-Weiss temperature ($Θ_{\rm CW}$) of $-121(1)$ K, experiments have found no signature of magnetic ordering $or$ spin freezing down to $T^*\approx0.5$ K. Using density functional theory, we find that the compound is well described by a Heisenberg model with exchange parameters up to third nearest neighbors. The analysis of this model via the pseudofermion functional renormalization group method reveals paramagnetic behavior down to a temperature of at least $T=|Θ_{\rm CW}|/100$, in agreement with the experimental findings hinting at a possible three-dimensional quantum spin liquid. The spin susceptibility profile in reciprocal space shows momentum-dependent features forming a "gearwheel" pattern, characterizing what may be viewed as a molten version of a chiral noncoplanar incommensurate spiral order under the action of quantum fluctuations. Our calculated reciprocal space susceptibility maps provide benchmarks for future neutron scattering experiments on single crystals of Lu$_2$Mo$_2$O$_5$N$_2$.

cond-mat.str-el↗

arXiv2017

Basic electronic properties of iron selenide under variation of structural parameters

Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the electronic structures that could be realized in iron-selenide if the structural parameters could be tuned at liberty. We calculate the momentum-dependence of the susceptibility and investigate the symmetry of electron pairing within the random phase approximation. Both the susceptibility and the symmetry of electron pairing depend on the structural parameters in a nontrivial way. These results are consistent with the known experimental behavior of binary iron chalcogenides and, at the same time, reveal two promising new ways of tuning superconducting transition temperatures in these materials. On the one hand by expanding the iron lattice of FeSe at constant iron-selenium distance and, on the other hand, by increasing the iron-selenium distance with unchanged iron lattice.

cond-mat.supr-con↗