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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Topological and magnetic properties of the interacting Bernevig-Hughes-Zhang model

We investigate the effects of electronic correlations on the Bernevig-Hughes-Zhang model using the real-space density matrix renormalization group (DMRG) algorithm. We introduce a method to probe topological phase transitions in systems with strong correlations using DMRG, substantiated by an unsupervised machine learning methodology that analyzes the orbital structure of the real-space edges. Including the full multi-orbital Hubbard interaction term, we construct a phase diagram as a function of a gap parameter (m) and the Hubbard interaction strength (U) via exact DMRG simulations on N×4 cylinders. Our analysis confirms that the topological phase persists in the presence of interactions, consistent with previous studies, but it also reveals an intriguing phase transition from a paramagnetic to a stripey antiferromagnetic topological insulator. The combination of the magnetic structure factor, strength of magnetic moments, and the orbitally resolved density, provides real-space information on both topology and magnetism in a strongly correlated system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Local spin structure in the layered van der Waals materials MnPS 𝑥 ⁢Se 3−𝑥

Two-dimensional (2D) layered materials, whether in bulk form or reduced to just a single layer, have potential applications in spintronics and capacity for advanced quantum phenomena. A prerequisite for harnessing these opportunities lies in gaining a comprehensive understanding of the spin behavior in 2D materials. The low dimensionality motivates an understanding of the spin correlations over a wide length scale, from local to long-range order. In this context, we focus on the magnetism in bulk MnPSe 3 and MnPS 3 , 2D layered van der Waals antiferromagnetic semiconductors. These materials have similar honeycomb Mn layers and magnetic ordering temperatures, but distinct spin orientations and exchange interactions. Here, we utilize neutron scattering to gain deeper insights into the local magnetic structures and spin correlations in the paramagnetic and ordered phases by systematically investigating a MnPS 𝑥 ⁢Se 3−𝑥 (𝑥 = 0, 1, 1.5, 2, 3) series of powder samples using total neutron scattering measurements. By employing magnetic pair distribution function analysis, we unraveled the short-range magnetic correlations in these materials and explored how the nonmagnetic anion S/Se mixing impacts the magnetic correlations. The results reveal that the magnetism can be gradually tuned through alteration of the nonmagnetic S/Se content, which tunes the atomic structure. The change in magnetic structure is also accompanied by a control of the magnetic correlation length within the 2D honeycomb layers. Complimentary inelastic neutron scattering measurements allowed a quantification of the change in the magnetic exchange interactions for the series and further highlighted the gradual evolution of spin interactions in the series MnPS 𝑥 ⁢Se 3−𝑥 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Inhomogeneous magnetic ordered state and evolution of magnetic fluctuations in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 revealed by 31 P NMR

SrCo 2 ⁢P 2 with a tetragonal structure is known to be a Stoner-enhanced Pauli paramagnetic metal being nearly ferromagnetic. Recently J. Schmidt et al. [Phys. Rev. B 108, 174415 (2023)] reported that a ferromagnetic ordered state is actually induced by a small Ni substitution for Co of x = 0.02 in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 where an antiferromagnetic ordered phase also appears by further Ni substitution with x = 0.06–0.35. Here, in this work, using nuclear magnetic resonance (NMR) measurements on 31 P nuclei, we have investigated how the magnetic properties change by the Ni substitution in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 from a microscopic point of view, especially focusing on the evolution of magnetic fluctuations with the Ni substitution and the characterization of the magnetically ordered states. The temperature dependencies of the 31 P spin-lattice relaxation rate divided by temperature (1/T 1 ⁢T) and Knight shift (K) for SrCo 2 ⁢P 2 are reasonably explained by a model where a double-peak structure for the density of states near the Fermi energy is assumed. Based on a Korringa ratio analysis using the T 1 and K data, ferromagnetic spin fluctuations are found to dominate in the ferromagnetic Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 as well as the antiferromagnets where no clear antiferromagnetic fluctuations are observed. We also found the distribution of the ordered Co moments in the magnetically ordered states from the analysis of the 31 P-NMR spectra exhibiting a characteristic rectangular-like shape.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Ferromagnetism and structural phase transition in rhombohedral PrI r 3

The synthesis, structural, magnetic, thermal, and transport properties are reported for polycrystalline PrI⁢r 3 . At room temperature PrI⁢r 3 displays the rhombohedral space group R–3m and a PuNi 3 -type structure. At around 70 K a phase transition to a monoclinic C⁢2/m structure is observed and continued cooling reveals temperature independent behavior of the unit cell volume. Further, PrI⁢r 3 undergoes a paramagnetic to ferromagnetic transition with T c =7.5K. The temperature dependent magnetic susceptibility follows the Curie-Weiss law with a positive Curie-Weiss temperature, and an effective moment that is close to the theoretical effective moment for a free P⁢r +3 ion. Finally, the structural transition introduces further complexity into the behavior of PuNi 3 -type materials and highlights the importance of temperature-dependent structural studies to complement physical property measurements in intermetallic compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Out-of-plane magnetic phase diagram of the Kitaev quantum magnet Na 2 Co 2 TeO 6

We have investigated the magnetic properties and mapped out the phase diagram of the honeycomb magnet Na 2⁢ Co 2 ⁢TeO 6 with Co 3d 7 in out-of-plane magnetic fields. This material has previously been proposed to show nearest-neighbor Kitaev interactions between Co spins and maybe even Kitaev quantum spin liquid behavior in high fields. At 0.01 T, we observe a thermal phase transition at T N = 27K, transitioning from a paramagnetic state to a canonical ferrimagnetic state. Upon increasing the magnetic field, a spin-floplike phase transition occurred before saturation of J = 1/2 between 10 K and T N . Below 10 K, a peak-dip-peak structure emerges between 10 and 17 T in the magnetic susceptibility (d⁢M/⁢dH) before the magnetic saturation, reminiscent of magnetization plateau behavior. The measurement of the magnetocaloric effect also shows dip-peak-dip behavior in this field range. Our data can be explained by an XXZ model with a single ion anisotropy and possibly small Kitaev and Γ exchange interactions. Finally, we also determined the magnetization saturation field that helps constrain the energy scale of the exchange interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Weak-coupling theory of magic-angle twisted bilayer graphene

Strong correlations occur in magic-angle twisted bilayer graphene (MATBG) when the octet of flat moiré minibands centered on charge neutrality (CN) is partially occupied. The octet consists of a single valence band and a single conduction band for each of four degenerate spin-valley flavors. Motivated by the importance of Hartree electrostatic interactions in determining the filling-factor-dependent band structure, we use a time-dependent Hartree approximation to gain insight into electronic correlations. We find that the electronic compressibility is dominated by Hartree interactions, that paramagnetic states are stable over a range of density near CN, and that the dependence of energy on flavor polarization is strongly overestimated by mean-field theory. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2025

Magnetic and quadrupole coupling emerging in NdB 4 with geometrically frustrated orthogonal antiferromagnetic dimer

Unusual successive order in NdB 4 with the frustrated Shastry-Sutherland lattice was investigated by means of inelastic neutron scattering. Here, we found that the pseudoquartet with |±5/2⟩ and |±7/2⟩ in the paramagnetic state splits into four levels in the magnetically ordered states. The observed spectra are in good agreement with the 𝑓-electron states obtained from the on-site Hamiltonian with the magnetic interaction ⟨𝐽 𝑥 ⟩ ⁢𝐽 𝑥 , the coupling of 𝐽 𝑥 with quadrupole 𝑂 𝑧⁢𝑥 , and the crystalline electric field potential. The 𝑓-electron states reproduce the temperature dependences of the in-plane moment 𝑚 ⊥ = ⟨𝐽 𝑥 ⟩, which is the primary order parameter, and a weakly induced 𝑚 𝑐 = ⟨𝐽 𝑧 ⟩ as the secondary order parameter. The magnetic-quadrupole coupling emerges and plays an essential role under the geometrical frustration, where the Heisenberg interactions are canceled out.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Coarsening dynamics of Ising-nematic order in a frustrated Heisenberg antiferromagnet

We study the phase ordering dynamics of the classical antiferromagnetic 𝐽 1 −𝐽 2 (nearest-neighbor and next-nearest-neighbor couplings) Heisenberg model on the square lattice in the strong frustration regime (𝐽 2 /𝐽 1 > 1/2). While thermal fluctuations preclude any long-range magnetic order at finite temperatures, the system exhibits a long-range spin-driven nematic phase at low temperatures. The transition into the nematic phase is further shown to belong to the two-dimensional Ising universality class based on the critical exponents near the phase transition. Our large-scale stochastic Landau-Lifshitz-Gilbert simulations find a two-stage phase ordering when the system is quenched from a high-temperature paramagnetic state into the nematic phase. In the early stage, collinear alignments of spins lead to a locally saturated Ising-nematic order. Once domains of well-defined Ising order are developed, the late-stage relaxation is dominated by curvature-driven domain coarsening, as described by the Allen-Cahn equation. The characteristic size of Ising-nematic domains scales as the square root of time, similar to the kinetic Ising model described by the time-dependent Ginzburg-Landau theory. Our results confirm that the late-stage ordering kinetics of the spin-driven nematic, which is a vestigial order of the frustrated Heisenberg model, belongs to the dynamical universality class of a nonconserved Ising order. Interestingly, the system shows no violation of the superuniversality hypothesis under weak bond disorder. The dynamic scaling invariance is preserved in the presence of weak bond disorder. Here, we also discuss possible applications of our results to materials for which vestigial Ising-nematic order is realized.

Antiferromagnets↗
DOE OSTI2025

Role of magnetic and structural symmetry breaking in forming the Mott insulating gap in Nb 3 ⁢Cl 8

The α-phase of the gapped insulator Nb 3 Cl 8 has recently emerged as the long-sought critical testing bed for examining the importance of strong interelectronic correlation vs symmetry breaking in understanding insulation of such Mott compounds. Structural symmetry breaking detected by density functional theory (DFT) energy lowering (such as dimer formation, disproportionation, or Jahn-Teller distortions) explains insulation in both d-electron Mott-like systems and in non-d-electron cases without recourse to strong correlation. Yet, in Nb 3 Cl 8 , structural symmetry breaking alone (viz. formation of Nb trimers) fails to explain insulation, leading instead to a partially occupied metallic flat band, in contrast with experimental observations. We examine the role of magnetic symmetry breaking, noting that Nb 3 Cl 8 is an observed paramagnet (not an antiferromagnet), thus potentially carrying also short-range ordered magnetic moments. Describing the latter as a polymorphous distribution of nonzero local moments with total zero net magnetization is demonstrated to lower the DFT total energy, while gapping the system without recourse to strong correlation or long-range magnetic order. This suggests that degeneracy removal by symmetry breaking in mean-field-like approaches—either structural, or magnetic, or both—can reduce or eliminate the need for strong correlation, allowing the use of DFT for such Mott systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Large critical fields in superconducting Ti 4 ⁢Ir 2⁢ O from spin-orbit coupling

The recently synthesized 𝜂-carbide-type superconductors exhibit large critical fields. A notable example is Ti 4 ⁢Ir2⁢ O, for which the upper critical field strongly violates the Pauli paramagnetic limit, a behavior that is unusual for cubic materials that preserve inversion symmetry. Here, by combining density functional theory (DFT) and analytic modeling, we provide an explanation for this enhanced Pauli limiting field. We show that the nonsymmorphic Fd⁢-3 ⁢m symmetry implies that the electronic states near the X points exhibit strong spin-orbit coupling (SOC), which leads to a vanishing effective 𝑔 factor and enables the enhanced Pauli limiting field. Furthermore, our DFT results reveal a Van Hove singularity peak near the X points, accounting for ∼65% of the total density of states (DOS), occurring near the chemical potential. We propose that the strong SOC and enhanced DOS in the vicinity of the X points provide the origin of the observed enhancement of the critical field. This leads to a prediction that the magnetic field will lead to a strongly momentum-dependent gap suppression. As a result, the gap due to electronic states away from (near to) the X points will be rapidly (slowly) suppressed by fields.

Critical field↗
DOE OSTI2025

Light-induced anomalous Hall conductivity in the massive three-dimensional Dirac semimetal Co 3 ⁢Sn 2 ⁢S 2

Weyl semimetals can emerge from Dirac semimetals when the time-reversal or spatial-inversion symmetries are broken. Recently, it has been proposed based on Floquet theory that Dirac semimetals can be converted into Weyl semimetals even by shining circularly polarized light (CPL). Here we have investigated the possibility of such a Dirac-Weyl conversion by measuring the CPL-induced anomalous Hall conductivity (AHC) in a massive 3D Dirac semimetal Co 3 ⁢Sn 2 ⁢S 2 in the paramagnetic phase using ultrafast midinfrared pump-terahertz Faraday rotation probe spectroscopy. We find that the field-strength and driving frequency dependence of the observed AHC is well accounted for by CPL-induced nonzero Berry curvature associated with the splitting of the Dirac bands as predicted by the Floquet theory. As a result, the estimated splitting of the Dirac bands reaches about 60% of the mass gap and the calculated CPL-induced AHC quantitatively reproduces the experimental observation, demonstrating a promising route toward the realization of Floquet-Weyl states from massive Dirac semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Cell dynamics simulations of coupled charge and magnetic phase transformation in correlated oxides

In this work, we present a comprehensive numerical study on the kinetics of phase transition that is characterized by two nonconserved scalar order parameters coupled by a special linear-quadratic interaction. This particular Ginzburg-Landau theory has been proposed to describe the coupled charge and magnetic transition in nickelates and the collinear stripe phase in cuprates. The inhomogeneous state of such systems at low temperatures consists of magnetic domains separated by quasimetallic domain walls where the charge order is reduced. By performing large-scale cell dynamics simulations, we find a two-stage phase-ordering process in which a short period of independent evolution of the two order parameters is followed by a correlated coarsening process. The long-time growth and coarsening of magnetic domains is shown to follow the Allen-Cahn power law. We further show that the nucleation-and-growth dynamics during phase transformation to the ordered states is well described by the Kolmogorov-Johnson-Mehl-Avrami theory in two dimensions. On the other hand, the presence of quasimetallic magnetic domain walls in the ordered states gives rise to a very different kinetics for transformation to the high-temperature paramagnetic phase. In this scenario, the phase transformation is initiated by the decay of magnetic domain walls into two insulator-metal boundaries, which subsequently move away from each other. Implications of our findings to recent nano-imaging experiments on nickelates are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Strain-Induced Spin-Nematic State and Nematic Susceptibility Arising from 2 × 2 Fe Clusters in KFe 0.8 Ag 1.2 Te 2

Spin nematics break spin-rotational symmetry while maintaining time-reversal symmetry, analogous to liquid crystal nematics that break spatial rotational symmetry while maintaining translational symmetry. Although several candidate spin nematics have been proposed, the identification and characterization of such a state remain challenging because the spin-nematic order parameter does not couple directly to experimental probes. $\mathrm{KFe_{0.8}Ag_{1.2}Te_{2} (K_{5}Fe_{4}Ag_{6}Te_{10}}$, KFAT) is a local-moment magnet consisting of well-separated 2×2 Fe clusters, and in its ground state the clusters order magnetically, breaking both spin-rotational and time-reversal symmetries. Using uniform magnetic susceptibility and neutron scattering measurements, we find a small strain induces sizable spin anisotropy in the paramagnetic state of KFAT, manifestly breaking spin-rotational symmetry while retaining time-reversal symmetry, resulting in a strain-induced spin-nematic state in which the 2×2 clusters act as the spin analog of molecules in a liquid crystal nematic. Finally, the strain-induced spin anisotropy in KFAT allows us to probe its nematic susceptibility, revealing a divergentlike increase upon cooling, indicating the ordered ground state is driven by a spin-orbital entangled nematic order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Transverse-Field Ising Dynamics in a Rydberg-Dressed Atomic Gas

Here, we report on the realization of long-range Ising interactions in a cold gas of cesium atoms by Rydberg dressing. The interactions are enhanced by coupling to Rydberg states in the vicinity of a Förster resonance. We characterize the interactions by measuring the mean-field shift of the clock transition via Ramsey spectroscopy, observing one-axis twisting dynamics. We furthermore emulate a transverse-field Ising model by periodic application of a microwave field and detect dynamical signatures of the paramagnetic-ferromagnetic phase transition. Our results highlight the power of optical addressing for achieving local and dynamical control of interactions, enabling prospects ranging from investigating Floquet quantum criticality to producing tunable-range spin squeezing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Direct Evidence of the Competing Nature between Electronic and Lattice Breathing Order in Rare-Earth Nickelates

Correlated electrons give rise to both exotic electronic and magnetic properties in rare-earth nickelates. IN this research, we introduce evidence of the interfacial coupling between two nickelate systems, EuNiO 3 (ENO) and LaNiO 3 (LNO), with different electronic and magnetic properties but with compatible structural registry giving rise to an electrostructural transition, unobserved in each constituent. Nominally, LNO remains in a paramagnetic-metallic R 3 ¯ c phase while orthorhombic ENO undergoes antiferromagnetic and insulating transitions. However, the ENO/LNO heterostructure displays a uniform rotational symmetry set by an entwined interface. This leads to an anomalous reduction of bond disproportionation in the ENO layer through the metal to insulator transition and concomitantly charge disproportionation opens the gap accompanied by antiferromagnetic ordering. Our findings resolve a long-standing question in the physics of rare-earth nickelates, herein demonstrating that charge and bond disproportionation are competing mechanisms for the charge localization process in the rare-earth nickelate system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Protecting Spin Coherence in a Tunable Heisenberg Model

In this work, using an ensemble of atoms in an optical cavity, we engineer a family of nonlocal Heisenberg Hamiltonians with continuously tunable anisotropy of the spin-spin couplings. Therefore, we thus gain access to a rich phase diagram, including a paramagnetic-to-ferromagnetic Ising phase transition that manifests as a diverging magnetic susceptibility at the critical point. The susceptibility displays a symmetry between Ising interactions and XY (spin-exchange) interactions of the opposite sign, which is indicative of the spatially extended atomic system behaving as a single collective spin. Images of the magnetization dynamics show that spin-exchange interactions protect the coherence of the collective spin, even against inhomogeneous fields that completely dephase the noninteracting and Ising systems. Our results underscore prospects for harnessing spin-exchange interactions to enhance the robustness of spin squeezing protocols.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Cluster Frustration in the Breathing Pyrochlore Magnet LiGaCr 4 S 8

We present a comprehensive neutron scattering study of the breathing pyrochlore magnet LiGaCr 4 S 8 . We observe an unconventional magnetic excitation spectrum with a separation of high and low-energy spin dynamics in the correlated paramagnetic regime above a spin-freezing transition at 12(2) K. By fitting to magnetic diffuse-scattering data, we parameterize the spin Hamiltonian. We find that interactions are ferromagnetic within the large and small tetrahedra of the breathing pyrochlore lattice, but antiferromagnetic further-neighbor interactions are also essential to explain our data, in qualitative agreement with density-functional theory predictions [Ghosh et al., npj Quantum Mater. 4, 63 (2019)]. We explain the origin of geometrical frustration in LiGaCr 4 S 8 in terms of net antiferromagnetic coupling between emergent tetrahedral spin clusters that occupy a face-centered lattice. Furthermore, our results provide insight into the emergence of frustration in the presence of strong further-neighbor couplings, and a blueprint for the determination of magnetic interactions in classical spin liquids.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗