Spin Fluctuations Research Articles

Probing chiral discrimination in biological systems using atomic force microscopy: The role of van der Waals and exchange interactions

We analyze from a theoretical perspective recent experiments where chiral discrimination in biological systems was established using Atomic Force Microscopy (AFM). Even though intermolecular forces involved in AFM measurements have different origins, i.e., electrostatic, bonding, exchange, and multipole interactions, the key molecular forces involved in enantiospecific biorecognition are electronic spin exchange and van der Waals (vdW) dispersion forces, which are sensitive to spin–orbit interaction (SOI) and space-inversion symmetry breaking in chiral molecules. The vdW contribution to chiral discrimination emerges from the inclusion of SOI and spin fluctuations due to the chiral-induced selectivity effect, a result we have recently demonstrated theoretically. Considering these two enantiospecific contributions, we show that the AFM results regarding chiral recognition can be understood in terms of a simple physical model that describes the different adhesion forces associated with different electron spin polarization generated in the (DD), (LL), and (DL) enantiomeric pairs, as arising from the spin part of the exchange and vdW contributions. The model can successfully produce physically reasonable parameters accounting for the vdW and exchange interaction strength, accounting for the chiral discrimination effect. This fact has profound implications in biorecognition where the relevant intermolecular interactions in the intermediate-distance regime are clearly connected to vdW forces.

S^{±}-Wave Pairing and the Destructive Role of Apical-Oxygen Deficiencies in La_{3}Ni_{2}O_{7} under Pressure.

Recently, the bilayer perovskite nickelate La_{3}Ni_{2}O_{7} has been reported to show evidence of high-temperature superconductivity (SC) under a moderate pressure of about 14GPa. To investigate the superconducting mechanism, pairing symmetry, and the role of apical-oxygen deficiencies in this material, we perform a random-phase approximation based study on a bilayer model consisting of the d_{x^{2}-y^{2}} and d_{3z^{2}-r^{2}} orbitals of Ni atoms in both the pristine crystal and the crystal with apical-oxygen deficiencies. Our analysis reveals an s^{±}-wave pairing symmetry driven by spin fluctuations. The crucial role of pressure lies in that it induces the emergence of the γ pocket, which is involved in the strongest Fermi-surface nesting. We further found the emergence of local moments in the vicinity of apical-oxygen deficiencies, which significantly suppresses the T_{c}. Therefore, it is possible to significantly enhance the T_{c} by eliminating oxygen deficiencies during the synthesis of the samples.

Bayesian experimental design and parameter estimation for ultrafast spin dynamics

Advanced experimental measurements are crucial for driving theoretical developments and unveiling novel phenomena in condensed matter and materials physics, which often suffer from the scarcity of large-scale facility resources, such as x-ray or neutron scattering centers. To address these limitations, we introduce a methodology that leverages the Bayesian optimal experimental design paradigm to efficiently uncover key quantum spin fluctuation parameters from x-ray photon fluctuation spectroscopy (XPFS) data. Our method is compatible with existing theoretical simulation pipelines and can also be used in combination with fast machine learning surrogate models in the event that real-time simulations are unfeasible. Our numerical benchmarks demonstrate the superior performance in predicting model parameters and in delivering more informative measurements within limited experimental time. Our method can be adapted to many different types of experiments beyond XPFS and spin fluctuation studies, facilitating more efficient data collection and accelerating scientific discoveries.

Effects of carrier density and interactions on pairing symmetry in a t2g model

By utilizing the fluctuation exchange approximation method, we perform a study on the superconducting pairing symmetry in a t2g three-orbital model on the square lattice. Although the tight-binding parameters of the model are based on Sr2RuO4, we have systematically studied the evolution of superconducting pairing symmetry with the carrier density and interactions, making our findings relevant to a broader range of material systems. Under a moderate Hund’s coupling, we find that spin fluctuations dominate the superconducting pairing, leading to a prevalent spin-singlet pairing with a d x 2–y 2 -wave symmetry for the carrier density within the range of n = 1.5–4 per site. By reducing the Hund’s coupling, the charge fluctuations are enhanced and play a crucial role in determining the pairing symmetry, leading to a transition of the pairing symmetry from the spin-singlet d x 2–y 2 -wave to the spin-triplet p-wave. Furthermore, we find that the superconducting pairings are orbital dependent. As the carrier density changes from n = 4 to n = 1.5, the active orbitals for superconducting pairing shift from the quasi-two-dimensional orbital d xy to the quasi-one-dimensional orbitals d xz and d yz .

No superconductivity in Pb$_9$Cu$_1$(PO$_4$)$_6$O found in orbital and spin fluctuation exchange calculations

Finding a material that turns superconducting under ambient conditions has been the goal of over a century of research, and recently Pb_{10-x}10−xCu_xx(PO_44)_66O aka LK-99 has been put forward as a possible contestant. In this work, we study the possibility of electronically driven superconductivity in LK-99 also allowing for electron or hole doping. We use an ab initio derived two-band model of the Cu e_geg orbitals for which we determine interaction values from the constrained random phase approximation (cRPA). For this two-band model we perform calculations in the fluctuation exchange (FLEX) approach to assess the strength of orbital and spin fluctuations. We scan over a broad range of parameters and enforce no magnetic or orbital symmetry breaking. Even under optimized conditions for superconductivity, spin and orbital fluctuations turn out to be too weak for superconductivity anywhere near to room-temperature. We contrast this finding to non-self-consistent RPA, where it is possible to induce spin singlet d-wave superconductivity at T_cTc ≥300K if the system is put close enough to a magnetic instability.

Superdiffusion from Nonabelian Symmetries in Nearly Integrable Systems

The Heisenberg spin chain is a canonical integrable model. As such, it features stable ballistically propagating quasiparticles, but spin transport is subballistic at any nonzero temperature: An initially localized spin fluctuation spreads in time t to a width t2/3. This exponent as well as the functional form of the dynamical spin correlation function suggest that spin transport is in the Kardar–Parisi–Zhang (KPZ) universality class. However, the full counting statistics of magnetization is manifestly incompatible with KPZ scaling. A simple two-mode hydrodynamic description, derivable from microscopic principles, captures both the KPZ scaling of the correlation function and the coarse features of the full counting statistics, but remains to be numerically validated. These results generalize to any integrable spin chain invariant under a continuous nonabelian symmetry and are surprisingly robust against moderately strong integrability-breaking perturbations that respect the nonabelian symmetry.

Metallization and spin fluctuations in Cu-doped lead apatite

Metallization and spin fluctuations in Cu-doped lead apatite

Observation of weak ferromagnetism in the antiferromagnetic host and large electronic heat capacity in β-Mn-type structured Mn3Al alloy

Numerous interesting features of antiferromagnets open up the possibility of designing new antiferromagnetic materials that can be useful for spintronic device applications. Here we present the structural, magnetic, thermal and electrical transport properties of polycrystalline Mn3Al alloys prepared by arc melting. Rietveld refinement of the room temperature X-Ray diffraction patterns reveals that the arc-melted Mn3Al crystallizes in a β Mn phase (space group 213). Detailed analysis of the magnetic data suggests for a dominant antiferromagnetic ordering. However, an in-homogenous magnetic disorder is observed in the system having a weak ferromagnetic phase in the antiferromagnetic host. In spite of the strong spin fluctuations in this system, the signature of spin glass-like nature in these alloys are not observed as probed by the frequency-dependent AC-Susceptibility measurements. Furthermore, the heat capacity was insensitive to the applied field of 3 Tesla with a negligible magnetic contribution suggesting a large electronic contribution to the heat capacity in these alloys. This work provides a useful insight into the tunable physical properties of the Heusler alloys for exploring antiferromagnetic based spintronic applications.

Electrical resistivity and the Hall effect in the doped Mott-Hubbard material with strong spin-charge coupling

The kinetic characteristics of the doped Mott-Hubbard material are considered within the realistic spin-fermion model which takes into account the strong spin-charge coupling. The kinetic equation constructed on the basis of the mechanism of carrier scattering on the spin fluctuations is solved using the multi-moment method, which allows one to analyze the temperature behavior of nonequilibrium distribution function in the problems of electrical resistivity ρ and the Hall coefficient R H . The calculated dependences ρ(T) and R H (T) for the underdoped and optimally doped regimes demonstrate good qualitative agreement with the experimental data. In particular, the Hall coefficient calculated for the underdoped regime reproduces the experimentally observed sharp drop and even a change in sign at low temperatures.

The squeezed dark nuclear spin state in lead halide perovskites

Coherent many-body states are highly promising for robust quantum information processing. While far-reaching theoretical predictions have been made for various implementations, direct experimental evidence of their appealing properties can be challenging. Here, we demonstrate optical manipulation of the nuclear spin ensemble in the lead halide perovskite semiconductor FAPbBr3 (FA = formamidinium), targeting a long-postulated collective dark state that is insensitive to optical pumping after its build-up. Via optical orientation of localized hole spins we drive the nuclear many-body system into this entangled state, requiring a weak magnetic field of only a few milli-Tesla strength at cryogenic temperatures. During its fast establishment, the nuclear polarization along the optical axis remains small, while the transverse nuclear spin fluctuations are strongly reduced, corresponding to spin squeezing as evidenced by a strong violation of the generalized nuclear squeezing-inequality with ξs < 0.5. The dark state corresponds to an ~35-body entanglement between the nuclei. Dark nuclear spin states can be exploited to store quantum information benefiting from their long-lived many-body coherence and to perform quantum measurements with a precision beyond the standard limit.

Nitrogen Reduction to Ammonia on a Fe16 Nanocluster: A Computational Study of Catalysis.

The sequence of elementary steps leading to reductive ammonia formation from N2 and H2 catalyzed by a Fe16 cluster is studied using generalized gradient approximation density functional theory and an all-electron basis set of triple-ζ quality. The computational methods are validated by comparison to experimental data such as binding energies where possible. First, the associative and dissociative attachment of N2 to Fe16 is considered, followed by exploration of the pathways leading to distal (Fe16-N-NH2) and enzymatic (NFe16-NH2) formation of an amino group. Next, the pathways leading to NH3 formation in both distal and enzymatic cases are examined. Two mechanisms for NH3 detachment have been discovered. An interesting peculiarity of the pathways is that they often proceed with total spin fluctuations, which are related to the rupture and formation of bonds on the surface of the catalyst over the course of the reactions. The reaction Fe16 + N2 + 2H2 → Fe16NH + NH3 is found to be exothermic by 1.02 eV (93.8 kJ/mol).

Deconstructing magnetization noise: Degeneracies, phases, and mobile fractionalized excitations in tetris artificial spin ice.

Direct detection of spontaneous spin fluctuations, or "magnetization noise," is emerging as a powerful means of revealing and studying magnetic excitations in both natural and artificial frustrated magnets. Depending on the lattice and nature of the frustration, these excitations can often be described as fractionalized quasiparticles possessing an effective magnetic charge. Here, by combining ultrasensitive optical detection of thermodynamic magnetization noise with Monte Carlo simulations, we reveal emergent regimes of magnetic excitations in artificial "tetris ice." A marked increase of the intrinsic noise at certain applied magnetic fields heralds the spontaneous proliferation of fractionalized excitations, which can diffuse independently, without cost in energy, along specific quasi-1D spin chains in the tetris ice lattice.

Two-dimensional extended Hubbard model: doping, next-nearest neighbor hopping and phase diagrams

Using the strong coupling diagram technique, we investigate the extended Hubbard model on a two-dimensional square lattice. This approach allows for charge and spin fluctuations and a short-range antiferromagnetic order at nonzero temperatures. The model features the first-order phase transition to states with alternating site occupations (SAO) at the intersite repulsion v = v c . In this work, we show that doping decreases v c . For a nonzero next-nearest neighbor hopping , less mobile carriers produce a stronger fall in v c . For half-filling and , we consider phase diagrams for a fixed temperature T, on-site U, and intersite repulsions. The diagrams contain regions of SAO, Mott insulator, and several metallic states distinguished by their densities of states. Two of them are characterized by a dip and a peak at the Fermi level. The dip originates from the Slater mechanism for itinerant electrons, while the peak to bound states of electrons with localized magnetic moments. The existence of these two metallic regions in the phase diagram is a manifestation of the Pomeranchuk effect. The boundary between these regions reveals itself as a kink in the curve v c (T) and as a maximum in the T dependence of the double occupancy D. Our calculated D for different values of v, U, and T are in semiquantitative agreement with Monte Carlo results.

Spin-Triplet Superconductivity Induced by All-In-All-Out Spin Fluctuation in Pyrochlore Electronic System

Spin-Triplet Superconductivity Induced by All-In-All-Out Spin Fluctuation in Pyrochlore Electronic System

Continuous Spin Excitations in the Three-Dimensional Frustrated Magnet K_{2}Ni_{2}(SO_{4})_{3}.

Continuous spin excitations are widely recognized as one of the hallmarks of novel spin states in quantum magnets, such as quantum spin liquids (QSLs). Here, we report the observation of such kind of excitations in K_{2}Ni_{2}(SO_{4})_{3}, which consists of two sets of intersected spin-1 (Ni^{2+}) trillium lattices. Our inelastic neutron scattering measurement on single crystals clearly shows a dominant excitation continuum, which exhibits a distinct temperature-dependent behavior from that of spin waves, and is rooted in strong quantum spin fluctuations. Further using the self-consistent-Gaussian-approximation method, we determine that the fourth- and fifth-nearest-neighbor exchange interactions are dominant. These two bonds together form a unique three-dimensional network of corner-sharing tetrahedra, which we name as a "hypertrillium" lattice. Our results provide direct evidence for the existence of QSL features in K_{2}Ni_{2}(SO_{4})_{3} and highlight the potential for the hypertrillium lattice to host frustrated quantum magnetism.

Energy-scale considerations of unconventional superconductors—implications to condensation and pairing

Discovery of high-Tc cuprate superconductors (HTSC) in 1986 by Bednorz and Muller, followed by synthesis of A3C60, iron-pnictides/chalcogenides and other exotic superconducting (SC) systems, introduced unconventional superconductors (UCSC) having their mechanisms of condensation and/or pairing distinctly different from those of simpler metals which can be explained by BCS theory. This article will show how one can demonstrate their new mechanisms by examining correlations among key energy-scale parameters, including the transition temperature Tc, the superfluid density ns/m*, the effective Fermi energy εF, the excitation energy of the magnetic resonance mode (MRM), the onset temperatures of Nernst effect and light-induced transient superconductivity, and the spin fluctuation energy scale ℏωsf, and by resorting to analogy / comparisons with superfluid 4He as a representative system undergoing Bose Einstein Condensation (BEC). We will propose a paring mechanism in HTSC based on resonance of spin (ℏωsf) and charge (εF) energy scales, and apply that concept for explaining unusual behaviors in the overdoped region. We will also discuss modifications of a simple BEC-BCS crossover picture to account for actual situations with additional effects of competing order and phase separation.

Location and thermal evolution of the pseudogap due to spin fluctuations

Location and thermal evolution of the pseudogap due to spin fluctuations

Theoretical determination of Ising-type transition by using the Self-Consistent Harmonic Approximation

Over the years, the Self-Consistent Harmonic Approximation (SCHA) has been successfully utilized to determine the transition temperature of many different magnetic models, particularly the Berezinskii–Thouless–Kosterlitz transition in two-dimensional ferromagnets. More recently, the SCHA has found application in describing ferromagnetic samples in spintronic experiments. In such a case, the SCHA has proven to be an efficient formalism for representing the coherent state in the ferromagnetic resonance state. One of the main advantages of using the SCHA is the quadratic Hamiltonian, which incorporates thermal spin fluctuations through renormalization parameters, keeping the description simple while providing excellent agreement with experimental data. In this article, we investigate the SCHA application in easy-axis magnetic models, a subject that has not been adequately explored to date. We obtain both semiclassical and quantum approaches of the SCHA for a general anisotropic magnetic model and employ them to determine various quantities such as the transition temperature, spin-wave energy spectrum, magnetization, and critical exponents. To verify the accuracy of the method, we compare the SCHA results with experimental and Monte Carlo simulation data for many distinct well-known magnetic materials.

Electronic Band Structure of Heavy Fermion Compound Cecoge2

The following article provides a thorough examination of the electronic band structure observed in heavy fermion compounds, which are a type of material that has received considerable interest within the realm of condensed matter physics. The compounds under consideration exhibit significantly high charge carrier masses, which give rise to intriguing electronic phenomena when subjected to low temperatures. Through the analysis of electronic band structures, valuable insights can be obtained regarding the distinctive characteristics displayed by these captivating materials. The research centers on the distinctive attributes and theoretical frameworks employed to elucidate the electronic properties of the subjects under investigation. In this study, we present an introduction to heavy fermions and their experimental manifestations, including the observation of enhanced specific heat and low-temperature resistivity. The present study delves into the theoretical examination of the Kondo effect, which involves the emergence of heavy quasi-particles resulting from the hybridization process between localized f-electrons and conduction electrons. This paper examines the utilization of band structure calculations and various spectroscopic techniques, including angle-resolved photoemission spectroscopy (ARPES), inelastic neutron scattering, and transport measurements. The experimental results demonstrate the presence of hybridization gaps, the characteristics of the Fermi surface topology, and the occurrence of spin fluctuations. This study investigates the effects of crystal symmetry, spin-orbit coupling, and external perturbations on the electronic band structure. Specifically, it explores how these factors influence hybridization strength, Fermi surface topology, and quantum phase transitions. The abstract provides a concise overview of the existing knowledge, acknowledges the obstacles encountered, and proposes potential avenues for further investigation. The significance of this research lies in its ability to elucidate the fundamental principles of heavy fermion compounds, as well as explore their potential practical implications.

Coupled magnetic and structural transition in topological antiferromagnet EuAgAs under high pressure

Recently, EuAgAs and its derivatives have emerged as a promising platform for studying the interplay of transports, magnetism and topology. Herein, we report construction of a temperature-pressure phase diagram for antiferromagnetic Dirac semimetal EuAgAs, through electrical transport, synchrotron x-ray diffraction and Raman spectroscopy measurements in diamond anvil cells at high pressures up to 48.6 GPa. At Pc1∼3–5 GPa, we found a pressure-induced magnetic phase transition with accompanying a structural P63/mmc→Pnma transition. In the pristine antiferromagnetic phase, negative colossal magnetoresistance is observed mainly below the Néel temperature TN along with a field-induced metamagnetic transition; in the emergent magnetic phase, however, it is evident both above and below the magnetic critical temperature TC yet with no field-induced metamagnetic transition. These distinct features lead us to argue a ferromagnetic-like state for EuAgAs above Pc1, which is further supported by observation of a T5/3 temperature dependence of low-temperature resistance, a characteristic of marginal Fermi-liquid state expected to exist close to a ferromagnetic instability by spin fluctuations in metallic ferromagnets. At Pc2∼20 GPa, a possible phase transition of electronic origin may take place, which is revealed jointly by change of a T5/3→T5/2 temperature dependence of low-temperature resistance and change in slope of linear-in-T resistance at high temperatures.