Search NASA⌕ Search

SEARCH · Search NASA

Results for “spin entropy”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Kondo Lattice Model of Magic-Angle Twisted-Bilayer Graphene: Hund’s Rule, Local-Moment Fluctuations, and Low-Energy Effective Theory

For this work, we apply a generalized Schrieffer-Wolff transformation to the extended Anderson-like topological heavy fermion (THF) model for the magic-angle (θ=1.05°) twisted bilayer graphene (MATBLG) [Phys. Rev. Lett. 129, 047601 (2022)], to obtain its Kondo lattice limit. In this limit localized $\mathcal{f}$ electrons on a triangular lattice interact with topological conduction $\mathcal{c}$ electrons. By solving the exact limit of the THF model, we show that the integer fillings ν=0, ±1, ±2 are controlled by the heavy $\mathcal{f}$ electrons, while ν=±3 is at the border of a phase transition between two $\mathcal{f}$-electron fillings. For ν=0, ±1, ±2, we then calculate the Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions between the $\mathcal{f}$ moments in the full model and analytically prove the SU(4) Hund’s rule for the ground state which maintains that two $\mathcal{f}$ electrons fill the same valley-spin flavor. Our (ferromagnetic interactions in the) spin model dramatically differ from the usual Heisenberg antiferromagnetic interactions expected at strong coupling. We show the ground state in some limits can be found exactly by employing a positive semidefinite “bond-operators” method. We then compute the excitation spectrum of the $\mathcal{f}$ moments in the ordered ground state, prove the stability of the ground state favored by RKKY interactions, and discuss the properties of the Goldstone modes, the (reason for the accidental) degeneracy of (some of) the excitation modes, and the physics of their phase stiffness. We develop a low-energy effective theory for the $\mathcal{f}$ moments and obtain analytic expressions for the dispersion of the collective modes. We discuss the relevance of our results to the spin-entropy experiments in TBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetoelastic coupling and spin contributions to entropy and thermal transport in biferroic yttrium orthochromite

Direct engineering of material properties through exploitation of spin, phonon, and charge-coupled degrees of freedom is an active area of development in materials science. However, the relative contribution of the competing orders to controlling the desired behavior is challenging to decipher. In particular, the independent role of phonons, magnons, and electrons, quasiparticle coupling, and relative contributions to the phase transition free energy largely remain unexplored, especially for magnetic phase transitions. Here, we study the lattice and magnetic dynamics of biferroic yttrium orthochromite using Raman, infrared, and inelastic neutron spectroscopy techniques, supporting our experimental results with first-principles lattice dynamics and spin-wave simulations across the antiferromagnetic transition at T N ~ 138 K. Spectroscopy data and simulations together with the heat capacity (C p ) measurements, allow us to quantify individual entropic contributions from phonons (0.01 ± 0.01k B atom -1 ), dilational (0.03 ± 0.01k B atom -1 ), and magnons (0.11 ± 0.01k B atom -1 ) across TN. High-resolution phonon measurements conducted in a magnetic field show that anomalous T-dependence of phonon energies across TN originates from magnetoelastic coupling. Additionally, phonon scattering is primarily governed by the phonon–phonon coupling, with little contribution from magnon–phonon coupling, short-range spin correlations, or magnetostriction effects; a conclusion further supported by our thermal conductivity measurements conducted up to 14 T, and phenomenological modeling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Entropy Measurement of a Strongly Coupled Quantum Dot

The spin 1/2 entropy of electrons trapped in a quantum dot has previously been measured with great accuracy, but the protocol used for that measurement is valid only within a restrictive set of conditions. Here, in this work, we demonstrate a novel entropy measurement protocol that is universal for arbitrary mesoscopic circuits and apply this new approach to measure the entropy of a quantum dot hybridized with a reservoir. The experimental results match closely to numerical renormalization group (NRG) calculations for small and intermediate coupling. For the largest couplings investigated in this Letter, NRG calculations predict a suppression of spin entropy at the charge transition due to the formation of a Kondo singlet, but that suppression is not observed in the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Universality of the Microcanonical Entropy at Large Spin

We consider rigorous consequences of modular invariance for two-dimensional unitary non-rational CFTs with c > 1. Simple estimates for the torus partition function can lead to remarkably strong results. We show in particular that the spectral density of spin-J operators must grow like exp (π√$\frac{2}{3}$$(c - 1)$J})/√2J in any twist interval at or above (c - 1)/12, with a known twist-dependent prefactor. This proves that the large J spectrum becomes dense even without averaging over spins. For twists below (c - 1)/12 we establish that the growth must be strictly slower. Finally, we estimate how fast the maximal gap between two spin-J operators must go to zero as J becomes large.

Pal, Sridip [California Institute of Technology (C↗
DOE OSTI2023

Multi-body entanglement and information rearrangement in nuclear many-body systems: a study of the Lipkin–Meshkov–Glick model

Here, we examine how effective-model-space (EMS) calculations of nuclear many-body systems rearrange and converge multi-particle entanglement. The generalized Lipkin-Meshkov-Glick (LMG) model is used to motivate and provide insight for future developments of entanglement-driven descriptions of nuclei. The effective approach is based on a truncation of the Hilbert space together with a variational rotation of the qubits (spins), which constitute the relevant elementary degrees of freedom. The non-commutivity of the rotation and truncation allows for an exponential improvement of the energy convergence throughout much of the model space. Our analysis examines measures of correlations and entanglement, and quantifies their convergence with increasing cut-off. We focus on one- and two-spin entanglement entropies, mutual information, and $n$-tangles for $n=2,4$ to estimate multi-body entanglement. The effective description strongly suppresses entropies and mutual information of the rotated spins, while being able to recover the exact results to a large extent with low cut-offs. Naive truncations of the bare Hamiltonian, on the other hand, artificially underestimate these measures. The $n$-tangles in the present model provide a basis-independent measures of $n$-particle entanglement. While these are more difficult to capture with the EMS description, the improvement in convergence, compared to truncations of the bare Hamiltonian, is significantly more dramatic. We conclude that the low-energy EMS techniques, that successfully provide predictive capabilities for low-lying observables in many-body systems, exhibit analogous efficacy for quantum correlations and multi-body entanglement in the LMG model, motivating future studies in nuclear many-body systems and effective field theories relevant to high-energy physics and nuclear physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Orbital degree of freedom in high entropy oxides

The spin, charge, and lattice degrees of freedom and their interplay in high entropy oxides were intensively investigated in recent years. However, how the orbital degree of freedom is affected by the extreme disorder in high entropy oxides has not been studied. In this work, using perovskite structured RVO 3 as a materials playground, we report how the disorder arising from mixing different rare earth ions at the rare earth site affects the orbital ordering of V 3+ t 2g -electrons. Since each member of RVO 3 (R = rare earth and Y) crystallizes into the same orthorhombic Pbnm structure, the configurational entropy should not be critical for the stability of (R 1,..., Rn)VO 3 . The spin and orbital ordering was studied by measuring magnetic properties and specific heat of single crystals. Rather than the number and type of rare earth ions, the average and variance of ionic radius are the key factors determining the spin and orbital order in (R 1,..., Rn)VO 3 . When the size variance is small, the average ionic radius takes precedence in dictating spin and orbital order. Increasing size variance suppresses the G-type orbital order (G-OO) and C-type antiferromagnetic order (C-AF) but favors the C-OO/G-AF state and spin-orbital entanglement. In conclusion, these findings suggest that the extreme disorder introduced by mixing multiple rare earth ions in high entropy perovskites might be employed to preserve the orbital degree of freedom to near the magnetic order, which is necessary for the electronic driven orbital ordering in a Kugel-Khomskii compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Understanding and design of spin-driven thermoelectrics

While progress in thermoelectric materials based on the engineering of electronic and phononic characteristics is reaching a plateau, the addition of the spin degree of freedom has the potential to open a new landscape for alternative thermoelectric materials. Here, we present the concepts, current understanding, and guidelines for designing spin-driven thermoelectrics. We show that the interplay between the spin and heat currents in entropy transport via charge carriers can offer a path to enhance the electronic thermopower. The classical antiferromagnetic semiconductor manganese telluride (MnTe) is chosen as the case study due to its significant spin-mediated thermoelectric properties. We show that, although the spin-disorder scattering reduces the carrier mobility in magnetic materials, spin entropy, magnon, and paramagnon carrier drags can dominate and significantly enhance the thermoelectric power factor, and hence zT. Finally, several guidelines are drawn based on the current understanding for designing high-performance spin-driven thermoelectric materials.

42 ENGINEERING↗
DOE OSTI2021

Heat capacity, entropy, formation energy and spin-fluctuation behavior of U 3 Si 5 from 2.4 to 397.4 K

U-Si intermetallic compounds are of considerable interest for their applications as accident-tolerant nuclear fuels. Here we present low-temperature heat capacity (LTHC) measurements of one of the U-Si phases, U 3 Si 5 , using a Quantum Design Physical Properties Measurement System (PPMS) from 2.4 to 397.4 K. We observed an upturn in C p /T (T) below 10 K and have attributed this behavior to potential spin-fluctuations (SF) with an SF temperature (T sf ) of 27 K. An enhancement of LTHC was also observed, as manifested by a large electronic heat capacity coefficient (γ el ) of 342.9 mJ/mol•K 2 . From the heat capacity data, the following thermodynamic parameters were determined: the characteristic Debye temperature (θ D ) over the temperature range 30 – 397 K is 177 ± 2 K, and the standard entropy ($Δ^{298.15}_0$$S^o$) is 283.3 ± 5.7 J•mol -1 •K -1 (equivalent to 35.4 ± 0.7 J•mol -1 •atom -1 •K -1 ). Combined with our previously measured formation enthalpy ($Δ_fH^°_{el}$) of U 3 Si 5 , the Gibbs free energy of formation of U 3 Si 5 from the elements ($Δ_fG^°_{el}$) was determined to be –45.2 ± 9.0 kJ•mol -1 •atom -1 .

36 MATERIALS SCIENCE↗
DOE OSTI2026

Long-range magnetic order with disordered spin orientations in a high-entropy antiferromagnet

Disorder in magnetic systems typically suppresses long-range order, promoting short-range states such as spin glasses and magnetic clusters. This is particularly prominent in high-entropy materials, characterized by the random distributions of local magnetic entities and exchange interactions. However, in rare exceptions, long-range magnetic order can persist in high-entropy systems, while the microscopic characters and underlying mechanisms remain elusive, especially the magnetic behaviors of individual elements. Here, combining neutron diffraction and resonant soft x-ray scattering, we have conducted an element-specific investigation into the magnetic order of a high-entropy honeycomb-lattice van der Waals material (Mn 1/4 Fe 1/4 Co 1/4 Ni 1/4 )PS 3 . Despite significant atomic disorder, long-range zigzag antiferromagnetic order is observed below 72 K, with all four transition-metal elements participating in a unified phase transition. However, the spin orientations of various elements are distinct, attributed to the competition between single-ion anisotropies and exchange interactions. Our findings showcase a novel form of long-range magnetic order with disordered spin orientations, which is synergically stabilized by distinct magnetic elements in a high entropy magnet, offering a new paradigm for understanding complex magnetic systems.

Shen, Yao [Chinese Academy of Sciences (CAS), Beij↗
DOE OSTI2022

Spin liquid to spin glass crossover in the random quantum Heisenberg magnet

We study quantum SU($M$) spins with all-to-all and random Heisenberg exchange interactions of root-mean-square strength $J$. The $M \rightarrow \infty$ model has a spin liquid ground state with the spinons obeying the equations of the Sachdev-Ye-Kitaev (SYK) model. Numerical studies of the SU(2) model with $S=1/2$ spins show spin glass order in the ground state, but also display SYK spin liquid behavior in the intermediate frequency spin spectrum. We employ a $1/M$ expansion to describe the crossover from fractionalized fermionic spinons to a confining spin glass state with weak spin glass order $q_{EA}$. The SYK spin liquid behavior persists down to a frequency $\omega_\ast \sim J q_{EA}$, and for $\omega < \omega_\ast$, the spectral density is linear in $\omega$, thus quenching the extensive zero temperature entropy of the spin liquid. Furthermore, the linear $\omega$ spectrum is qualitatively similar to that obtained earlier using bosonic spinons for large $q_{EA}$. We argue that the extensive SYK spin liquid entropy is transformed as $T \rightarrow 0$ to an extensive complexity of the spin glass state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

The Transport Properties of Quasi–One-Dimensional Ba 3 Co 2 O 6 (CO 3 ) 0.7

We have performed combined elastic neutron diffuse, electrical transport, specific heat, and thermal conductivity measurements on the quasi–one-dimensional Ba 3 Co 2 O 6 (CO 3 ) 0.7 single crystal to characterize its transport properties. A modulated superstructure of polyatomic CO 3 2- is formed, which not only interferes the electronic properties of this compound, but also reduces the thermal conductivity along the c-axis. Furthermore, a large magnetic entropy is observed to be contributed to the heat conduction. Our investigations reveal the influence of both structural and magnetic effects on its transport properties and suggest a theoretical improvement on the thermoelectric materials by building up superlattice with conducting ionic group.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Robust Protocol for Entropy Measurement in Mesoscopic Circuits

Previous measurements utilizing Maxwell relations to measure change in entropy, S, demonstrated remarkable accuracy in measuring the spin-1/2 entropy of electrons in a weakly coupled quantum dot. However, these previous measurements relied upon prior knowledge of the charge transition lineshape. This had the benefit of making the quantitative determination of entropy independent of scale factors in the measurement itself but at the cost of limiting the applicability of the approach to simple systems. To measure the entropy of more exotic mesoscopic systems, a more flexible analysis technique may be employed; however, doing so requires a precise calibration of the measurement. Here, we give details on the necessary improvements made to the original experimental approach and highlight some of the common challenges (along with strategies to overcome them) that other groups may face when attempting this type of measurement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Designing Spin‐Crossover Systems to Enhance Thermopower and Thermoelectric Figure‐of‐Merit in Paramagnetic Materials

Thermoelectric materials, capable of converting temperature gradients into electrical power, have been traditionally limited by a trade‐off between thermopower and electrical conductivity. This study introduces a novel, broadly applicable approach that enhances both the spin‐driven thermopower and the thermoelectric figure‐of‐merit (zT) without compromising electrical conductivity, using temperature‐driven spin crossover. Our approach, supported by both theoretical and experimental evidence, is demonstrated through a case study of chromium doped‐manganese telluride, but is not confined to this material and can be extended to other magnetic materials. By introducing dopants to create a high crystal field and exploiting the entropy changes associated with temperature‐driven spin crossover, we achieved a significant increase in thermopower, by approximately 136 μV K −1 , representing more than a 200% enhancement at elevated temperatures within the paramagnetic domain. Our exploration of the bipolar semiconducting nature of these materials reveals that suppressing bipolar magnon/paramagnon‐drag thermopower is key to understanding and utilizing spin crossover‐driven thermopower. These findings, validated by inelastic neutron scattering, X‐ray photoemission spectroscopy, thermal transport, and energy conversion measurements, shed light on crucial material design parameters. We provide a comprehensive framework that analyzes the interplay between spin entropy, hopping transport, and magnon/paramagnon lifetimes, paving the way for the development of high‐performance spin‐driven thermoelectric materials.

magnons↗
DOE OSTI2026

Phase diagram of magnetic shape memory alloy Ni 50 Mn $50–x$ In $x$ , 0 < $x$ , 25 from first principles, via spin cluster expansion and phonon vibrational entropies

The metamagnetic shape memory Heusler alloy Ni 50 Mn $50–x$ In $x$ exhibits a rich phase diagram featuring competing magnetic states, coupled magnetic–structural phase transitions, and strong compositional sensitivity. Existing first-principles approaches struggletocapturetheintertwinedchemical, magnetic, andvibrationaleffectsinthesealloys, necessitating a more integrated modeling framework. We develop a spin cluster expansion (spin-CE) framework augmented by a quasi-harmonic phonon model to capture both configurational (chemical and magnetic) and vibrational contributions to the free energy of Ni 50 Mn $50–x$ In $x$ over the full compositional range 0 ≤ x ≤25. The spin-CE includes both chemical clusters and composition-dependent Ising spin interactions, with parameters fit to a first-principles density functional theory (DFT) dataset. Using this approach, we predict the complete magnetostructural phase diagram and transformation temperatures of Ni 50 Mn $50–x$ In $x$ across the composition space. We find that vibrational entropy alone is insufficient to reproduce the martensitic transformation in the magnetic shape memory alloy regime, highlighting the essential role of magnetism. Incorporating both magnetic and vibrational contributions allows us to reproduce all experimentally known phases, including the disappearance of the stable martensite phase at a critical In concentration and the Curie temperature of the austenite phase. The method also captures the transition with increasing In in martensite from antiferromagnetic to ferromagnetic order and predicts re-entrant ferromagnetism, though the latter occurs at higher In content than reported experimentally. We discuss possible sources of this discrepancy and highlight the broader applicability of the method to other magnetostructurally complex materials, where it may offer mechanistic insight and predictive design capabilities.

Cluster expansion↗
DOE OSTI2020

Confinement, reduced entanglement, and spin-glass order in a random quantum spin-ice model

In this work, we study an effective spin model derived perturbatively from a random transverse-field Ising model on the pyrochlore lattice. The model consists of spin configurations on the pyrochlore lattice, restricted to the spin-ice subspace, with spins interacting with random Ising exchange couplings as well as ring exchanges along the hexagons of the lattice. This model is studied by exact diagonalization up to N=64 site systems. Furthermore, we calculate spin-glass correlation functions and local entanglement entropy S T between spins in a single tetrahedron and the rest of the system. We find that the model undergoes two phase transitions. At weak randomness the model is in a quantum spin-ice phase where S T =ln 6. Increasing randomness, at low transverse fields, first leads to a frozen phase, with long-range spin-glass order and S T =ln 2 corresponding to the Cat states associated with Ising order. Further increase in randomness leads to a random resonating-hexagon phase with a frozen backbone of spins and a broad distribution of entanglement entropies. The implications of these studies for non-Kramers rare-earth pyrochlores are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Entanglement properties of disordered quantum spin chains with long-range antiferromagnetic interactions

Entanglement measures are useful tools in characterizing otherwise unknown quantum phases and indicating transitions between them. Here we examine the concurrence and entanglement entropy in quantum spin chains with random long-range couplings, spatially decaying with a power-law exponent $\textit{α}$. Using the strong disorder renormalization group (SDRG) technique, we find by analytical solution of the master equation a strong disorder fixed point, characterized by a fixed point distribution of the couplings with a finite dynamical exponent, which describes the system consistently in the regime $α > \frac{1}{2}$ . A numerical implementation of the SDRG method yields a power-law spatial decay of the average concurrence, which is also confirmed by exact numerical diagonalization. However, we find that the lowest-order SDRG approach is not sufficient to obtain the typical value of the concurrence. We therefore implement a correction scheme which allows us to obtain the leading-order corrections to the random singlet state. This approach yields a power-law spatial decay of the typical value of the concurrence, which we derive both by a numerical implementation of the corrections and by analytics. Next, using numerical SDRG, the entanglement entropy (EE) is found to be logarithmically enhanced for all $\textit{α}$, corresponding to a critical behavior with an effective central charge $\textit{c}$ = ln(2), independent of $\textit{α}$. This is confirmed by an analytical derivation. Using numerical exact diagonalization (ED), we confirm the logarithmic enhancement of the EE and a weak dependence on $\textit{α}$. For a wide range of partition size $\textit{l}$, the EE fits a critical behavior with a central charge close to $\textit{c}$ = 1, which is the same as for the clean Haldane-Shastry model with a power-law-decaying interaction with $\textit{α}$ = 2. Only for small $l \ll L$, in a range which increases with the number of spins N, we find deviations which are rather consistent with the strong disorder fixed point central charge $\textit{c}$ = ln(2). Furthermore, we find using ED that the concurrence shows power-law decay, albeit with smaller power exponents than obtained by SDRG. Finally, we also present results obtained with DMRG and find agreement with ED for sufficiently small $\textit{α}$ < 2, whereas for larger $\textit{α}$ DMRG tends to underestimate the entanglement entropy and finds a faster decaying concurrence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗