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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.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Anisotropic magnetocaloric effect and critical behavior in CrCl 3

We report anisotropic magnetocaloric effect and magnetic critical behavior in the van der Waals crystal CrCl 3 . The maximum magnetic entropy change $-ΔS^{max}_M ~ 14.6 J kg -1 K -1 and the relative cooling power RCP ~ 340.3 J kg -1 near T c with a magnetic field change of 5 T are much larger when compared to CrI 3 or CrBr 3 . The rescaled ΔS M (T, H) curves collapse onto a universal curve, confirming the second-order ferromagnetic transition. Finally, further critical behavior analysis around T c presents a set of critical exponents β = 0.28 (1) with T c = 19.4 (2) K, γ = 0.89 (1) with T c = 18.95 (8) K, and δ = 4.6 (1) at T c = 19 K , which are close to those of the theoretical tricritical mean-field model.

2-dimensional systems↗
DOE OSTI2020

Noncollinear magnetic structure and magnetoelectric coupling in buckled honeycomb Co 4 Nb 2 O 9 : A single-crystal neutron diffraction study

Through an analysis of single-crystal neutron diffraction data, we present the magnetic structure and magnetoelectric properties of Co 4 Nb 2 O 9 under various magnetic fields. In zero field, neutron diffraction experiments below T N =27K reveal that the Co 2+ moments order in the (ab) plane without any spin canting along the c axis, manifested by the magnetic symmetry C2/c'. Along each Co chain parallel to the c axis, the moments of nearest-neighbor Co atoms order ferromagnetically with a small cant away from the next-nearest-neighbor Co moments. Under the applied magnetic field H ∥ a, three magnetic domains were aligned with their major magnetic moments perpendicular to the magnetic field with no other observable magnetic transitions. The influences of magnetic fields on the magnetic structures associated with the observed magnetoelectric coupling are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Competing magnetic and nonmagnetic states in monolayer VSe 2 with charge density wave

The field of two-dimensional ferromagnets has been reinvigorated by the discovery of VSe 2 monolayer grown on van der Waals substrates, which is reported to be ferromagnetic with a Curie point higher than 330 K. However, the ferromagnetic and nonmagnetic states of pristine monolayer VSe 2 are highly debated. Here, employing density functional theory, Wannier function calculations, and the band unfolding method, we explore the electronic structure of monolayer VSe 2 with a $\sqrt{3} × \sqrt{7}$ charge density wave (CDW). Certain qualitative aspects of the calculated unfolded band dispersion and unfolded Fermi surface of monolayer VSe 2 with the $\sqrt{3} × \sqrt{7}$ CDW in the nonmagnetic state agree well with previous angle-resolved photoemission spectroscopy results, albeit with uncertainty about whether these experiments probed single or multiple domains. Specifically, we find that an isolated CDW domain naturally induces a strong breaking of the threefold symmetry of the electronic structure. In addition we find that, relative to the undistorted structure, the CDW structure shows a strong competition between nonmagnetic and various magnetic states, with an energy difference less than 5 meV/f.u. For the CDW structure in the antiferromagnetic state, the band dispersions and Fermi surface are similar to those in the nonmagnetic state, while the unfolded bands of the ferromagnetic CDW state display a sizable exchange splitting. These results indicate the possibility of various antiferromagnetic fluctuations in VSe 2 to coexist and compete with ferromagnetic order and the experimentally reported CDW order. In this work, our calculations build insights for exploring the interplay between magnetism and CDW behaviors more generally in transition metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Interwoven atypical quantum states in CeLiBi 2

Here we report the discovery of CeLiBi 2 , the first example of a material in the tetragonal CeTX 2 ( T = transition metal; X = pnictogen) family wherein an alkali cation replaces the typical transition metal. Magnetic susceptibility and neutron powder diffraction measurements are consistent with a crystal-field Γ 6 ground-state Kramers doublet that orders antiferromagnetically below T N = 3.4 K with an incommensurate propagation wave vector k = ( 0, 0.0724(4), 0.5) that generates a nanometric modulation of the magnetic structure. The best model of the ordered state is an elliptical cycloid with Ce moments primarily residing in the ab plane. This is highly unusual, as all other Γ 6 CeTX 2 members order ferromagnetically. Further, we observe an atypical hard-axis metamagnetic transition at 2 T in magnetostriction, magnetization, and resistivity measurements. CeLiBi 2 is a rare example of a highly conductive material with dominant skew scattering leading to a large anomalous Hall effect. Quantum oscillations with five frequencies arise in magnetostriction and magnetic susceptibility data to T = 30 K and μ 0 H = 55 T, which indicate small Fermi pockets of light carriers with effective masses as low as 0.07 m e . Density functional theory calculations indicate that square-net Dirac-like Bi-p bands are responsible for these ultralight carriers. Together, our results show that CeLiBi 2 enables multiple atypical magnetic and electronic properties in a single clean material.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local distortion driven magnetic phase switching in pyrochlore Yb 2 ( Ti 1 - x Sn x ) 2 O 7

While it is commonly accepted that the disorder induced by magnetic ion doping in quantum magnets usually generates a rugged free-energy landscape resulting in slow or glassy spin dynamics, the disorder/distortion effects associated with nonmagnetic ion sites doping are still illusive. Here, using AC susceptibility measurements, we show that the mixture of Sn/Ti on the nonmagnetic ion sites of pyrochlore Yb 2 ⁢(Ti 1-x⁢ Sn x ) 2⁢ O 7 induces an antiferromagnetic ground state despite both parent compounds, Yb 2 ⁢Ti 2 ⁢O 7 and Yb 2 ⁢Sn 2⁢ O 7 , order ferromagnetically. Local structure studies through neutron total scattering reveals the local distortion in the nonmagnetic ion sites and its strong correlation with the magnetic phase switching. Further, our study demonstrates the local distortion as induced by the nonmagnetic ion site mixture could be a new path to achieve magnetic phase switching, which has been traditionally obtained by external stimuli such as temperature, magnetic field, pressure, strain, light, etc.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Multipolar multiferroics in 4⁢𝑑 2 /5⁢𝑑 2 Mott insulators

Here, we extend the concept of conventional multiferroicity—where ferroelectric and ferromagnetic orders coexist—to include multipolar degrees of freedom. Specifically, we explore how this phenomenon emerges in 4⁢𝑑 2 /5⁢𝑑 2 Mott insulators with strong spin-orbit and Hund's couplings. Our study uncovers the origin of magnetic multipolar interactions in these systems and demonstrates that a combination of quadrupolar and octupolar magnetic order can simultaneously induce both electrical quadrupolar moments and ferroelectric polarization. By expanding the multiferroic framework to higher-order multipoles, we reveal the possibility of coexisting multipolar orders of different or same ranks, paving the way for different functional properties in a large class of strongly correlated materials.

Mott insulators↗
DOE OSTI2020

Electronic structure and small-hole polarons in YTiO 3

As a prototypical Mott insulator with ferromagnetic ordering, YTiO 3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO films, combined with theoretical and experimental characterizations of the electronic structure and charge transport properties. The obstacles of YTO MBE growth are discussed and potential routes to overcome them are proposed. DC transport and Seebeck measurements on thin films and bulk single crystals identify p-type Arrhenius transport behavior with an activation energy of ~0.17 eV in thin films, consistent with the energy barrier for small hole polaron migration from hybrid density functional theory calculations. Hard x-ray photoelectron spectroscopy measurements show the lower Hubbard band at 1.1 eV below the Fermi level, whereas a Mott-Hubbard band gap of ~1.5 eV is determined from photoluminescence measurements. These findings provide critical insight into the electronic band structure of YTO and related materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Physical properties of the layered $\mathcal{f}$-electron van der Waals magnet Ce 2 Te 5

Here. we report a detailed study of the magnetic, transport, and thermodynamic properties of Ce 2 Te 5 single crystals, a layered $\mathcal{f}$-electron van der Waals magnet. Four consecutive transitions at ~5.2, 2.1, 0.9, and 0.4 K were observed in the ac-plane electrical resistivity $\rho(T)$, which were further confirmed in specific heat $C_\text{p}(T)$ measurements. Analysis of the magnetic susceptibility $\chi(T)$, the magnetic-field variation of $\rho(T)$, and the increase of the first transition temperature ($T_c$ ~ 5.2 K) with applied magnetic field indicates ferromagnetic order, while the decrease of the other transitions with field suggests different states with dominant antiferromagnetic interactions below $T_2$ ~ 2.1 K, $T_3$ ~ 0.9 K, and $T_4$ = 0.4 K. Critical behavior analysis around Tc that gives critical exponents $\beta$ = 0.31(2), $\gamma$ = 0.99(2), $\delta$ = 4.46(1), and $T_c$ = 5.32(1) K indicates that Ce 2 Te 5 shows a three-dimensional magnetic critical behavior. Moreover, the Hall resistivity ρxy indicates that Ce2Te5 is a multiband system with a relatively high electron mobility ~2900 cm 2 V –1 s –1 near $T_c$, providing further opportunities for future device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stability and magnetic behavior of exfoliable nanowire one-dimensional materials

Low-dimensional materials can display enhanced electronic, magnetic, and quantum properties. Here we use the topological scaling algorithm to identify all sufficiently metastable materials in the Materials Project database to identify bulk crystals with one-dimensional (1D) structural motifs: Five hundred fifty-one crystals that are within 50 meV atom –1 of the thermodynamic hull display 1D motifs, where 293 of these contain d-valence elements, which we focus on in this work. After exfoliating nanowires from 263 of these materials and calculating their thermodynamic stability using density functional theory, 103 nanowires meet per-atom and per-Ångström thermodynamic stability criteria. We illustrate for three nanowire systems that a variety of local minima can be present in these systems, demonstrating one case of a Peierls distortion. The wires display a broad diversity of electronic and magnetic properties of these nanowires, with 14 metals, 7 half-metals, and 82 semiconductors and insulators, and 41 nanowires displaying magnetic moments ranging from 0.1 to 5μ B per d-valence species when assuming ferromagnetic order. A subset of these chains are investigated for the impact of magnetic ordering, identifying 1D FeCl 3 to be most stable in an antiferromagnetic state. The electronic and magnetic properties of the identified 1D materials could enable applications in spintronic and quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Collapsing of spin-split Fermi surfaces in the magnetic Weyl semimetal candidate EuAuSb

EuAuSb is a magnetic Weyl semimetal candidate that exhibits in-plane ferromagnetic ordering and a helical magnetic order across the plane at temperatures below 3.9 K. These magnetic characteristics can drive an interaction-induced reconstruction of the Fermi surface. Here, we report a rare instance of Fermi surface splitting and collapsing driven by exchange coupling, as revealed by strongly temperature-dependent quantum oscillation frequencies in EuAuSb. Shubnikov–de Haas measurements reveal two distinct quantum oscillation frequencies (𝐹 𝛼 = 80 T and 𝐹 𝛽 = 165 T) at 2 K. As the temperature increases toward 40 K, the oscillation peaks at these two frequencies gradually merge into a single peak centered around 128 T. This behavior signifies the collapse of the spin-split Fermi surfaces, driven by the weakening of short-range magnetic correlations and the exchange coupling between conduction electrons and local magnetic moments as temperature increases. Furthermore, our results are further supported by density functional theory calculations, angle-resolved photoemission spectroscopy, and magnetization measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Optically controllable magnetism in atomically thin semiconductors

We report evidence that ferromagnetic order in electrostatically doped, monolayer transition metal dichalcogenide (TMD) semiconductors can be stabilized and controlled at zero magnetic field by local optical pumping. We use circular dichroism (CD) in reflectivity from excitonic states as a spatially resolved probe of charge-carrier spin polarization. At electron densities $n_e$ ~ 10 12 cm -2 , a diffraction-limited, circularly polarized optical pump breaks symmetry between oppositely polarized magnetic states and stabilizes long-range magnetic order, with carrier polarization exceeding 80% over an 8 μm by 5 μm extent. In time-resolved measurements with pulsed optical excitation, we observe that magnetic interactions amplify the initial pump-induced spin polarization by more than an order of magnitude. The optical control of magnetism with local optical pumps will unlock advancements in spin and optical technologies and provides a versatile tool in the study of correlated phases in two-dimensional electron gases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Antiferromagnetic-configuration–dependent high harmonic generation in bilayer CrI 3

Abstract Bilayer CrI 3 accommodates both interlayer antiferromagnetic (AFM) and intralayer ferromagnetic couplings. Different alignments of intralayer ferromagnetic orders would lead to almost degenerate AFM configurations, which are insensitive to conventional techniques such as VSM and magneto-optical Kerr effect. Here, we demonstrate high harmonic generation (HHG) as a feasible means to detect the AFM configurations in bilayer CrI 3 with AB and stacking orders. When the intralayer magnetic moments are aligned along the z -axis, the AB stacked bilayer CrI 3 cancels the 3 n -order harmonics under the circularly polarized laser field. However, the stacked bilayer contains both even and odd harmonic. The 3 n -order harmonics are recovered as the intralayer magnetic moments of AB bilayer are in-plane aligned. For an in-plane linearly polarized laser field, the stacking bilayer with the magnetic moments along the x -axis contains both the even and odd harmonics in each component. However, when the magnetic moments are along the y -axis, the perpendicular component of HHG cancels out for the linearly polarized laser field along the x -axis. More interestingly, when the linearly polarized laser field is along the y -axis, the parallel component includes only the odd harmonics while the perpendicular component contains only the even harmonics. Our study provides HHG as a potential tool to detect AFM configurations.

Physics↗
DOE OSTI2026

RIKEN TRIP Magnets Database

This dataset contains ab-initio calculation results for the temperature-dependent anomalous Hall conductivity, the anomalous Nernst effect, and the Seebeck coefficient. All calculations are based on ab-inito Quantum Espresso (PWSCF v.6.3) + Wannier90 (v.3.0.0). The dependence on carrier doping is also calculated. For all calculations a ferromagnetic order has been assumed, which might not correspond to the true ground state of the system. Tabulated values for the magnetic moments and essential input files for Quantum Espresso are available for download as attachments. This project has been supported by the RIKEN Transformative Research Innovation Platform (TRIP), Use Case: Many-body Electron Systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Suppression of antiferromagnetic order and strong ferromagnetic spin fluctuations in Ca(Co 1-x Ni x ) 2-y As 2 single crystals

CaCo 2–y As 2 is a unique itinerant system having strong magnetic frustration. Here, we report the effect of electron doping on the physical properties resulting from Ni substitutions for Co. The single crystals of Ca(Co 1–x Ni x ) 2–y As 2 were characterized by single-crystal x-ray diffraction, energy-dispersive x-ray spectroscopy, magnetization M versus temperature T, magnetic field H, time t, and heat capacity C p (H, T) measurements. The A-type antiferromagnetic (AFM) transition temperature T N = 52 K for x = 0 decreases to 22 K with only 3% Ni substitution and is completely suppressed for x > 0.16. For 0.11 ≤ x ≤ 0.52 strong ferromagnetic (FM) fluctuations develop as revealed by magnetic susceptibility χ(T) = M(T) / H measurements. For x = 0.11 and 0.16 competing AFM and FM interactions result in a reentrant spin-glass behavior below T N , as evidenced by the observations of thermomagnetic hysteresis and magnetic relaxation. Enhanced FM fluctuations are also found for the x = 0.21 and 0.31 crystals, where χ c increases significantly at low T. A large χ anisotropy in these compositions where χ c is up to a factor of two larger than χ ab suggests that the FM spin fluctuations are quasi-1D in nature. Weak ferromagnetic contributions to the magnetization are found at T = 2 K for x = 0.11 –0.31. Heat-capacity Cp(T) measurements reveal the presence of FM quantum spin fluctuations for 0.11 ≤ x ≤ 0.52, where a logarithmic T dependence of Cp(T) / T is observed at low T. Here, the suppression of AFM order by the development of strong FM fluctuations in Ca(Co 1–x Ni x ) 2–y As 2 crystals suggests the presence of a FM quantum-critical point at x ≈ 0.20. Our density-functional theory (DFT) calculations confirm that FM fluctuations are enhanced by Ni substitutions for Co in CaCo 2–y As 2 . The Sommerfeld electronic heat-capacity coefficient is enhanced for x = 0, 0.21, and 0.42 by about a factor of two compared to DFT calculations of the density of states (DOS) at the Fermi energy, suggesting an enhancement of the DOS from electron-phonon and/or electron-electron interactions. The crystals with x > 0.52 do not exhibit FM spin fluctuations or magnetic order at T ≥ 1.8 K, which was found from the DFT calculations to arise from a Stoner transition. Superconductivity is not observed above 1.8 K for any of the compositions. Neutron-diffraction studies of crystals with x = 0.11 and 0.16 in the crossover regime (0.1 ≲ x ≲ 0.2) show no evidence of A-type ordering as observed in the parent compound with x = 0. Furthermore, no other common magnetic structures, such as ferromagnetic (FM), helical stacking of in-plane FM layers, or in-plane AFM structure, are found with an ordered moment greater than the uncertainty of 0.05 μ B per transition-metal atom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Cascade of vestigial orders in two-component superconductors: Nematic, ferromagnetic, s -wave charge- 4 e , and d -wave charge- 4 e states

Electronically ordered states that break multiple symmetries can melt in multiple stages, similarly to liquid crystals. In a partially melted phase, known as vestigial phase, a bilinear made out of combinations of the multiple components of the primary order parameter condenses. Multicomponent superconductors are thus natural candidates for vestigial order since they break both the U⁡(1)-gauge and also time-reversal or lattice symmetries. Here, we use group theory to classify all possible real-valued and complex-valued bilinears of a generic two-component superconductor on a tetragonal or hexagonal lattice. While the more widely investigated real-valued bilinears correspond to vestigial nematic or ferromagnetic order, the little explored complex-valued bilinears correspond to a vestigial charge-4e condensate, which itself can have an underlying s-wave, d x 2 –y 2 -wave, or d xy -wave symmetry. To properly describe the fluctuating regime of the superconducting Ginzburg-Landau action and thus access these competing vestigial phases, we employ both a large-N and a variational method. We show that while vestigial order can be understood as a weak-coupling effect in the large-N approach, it is akin to a moderate-coupling effect in the variational method. Despite these distinctions, both methods yield similar results in wide regions of the parameter space spanned by the quartic Landau coefficients. Specifically, we find that the nematic and ferromagnetic phases are the leading vestigial instabilities, whereas the various types of charge-4⁢e order are attractive albeit subleading vestigial channels. The only exception is for the hexagonal case, in which the nematic and s-wave charge-4e vestigial states are degenerate. Finally, we discuss the limitations of our approach, as well as the implications of our results for the realization of exotic charge-4⁢e states in material candidates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

First-principles investigation of uranium mononitride (UN): Effect of magnetic ordering, spin-orbit interactions and exchange correlation functional

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys. Various properties of UN have been previously studied using different density functional theory (DFT) methodologies; however, there are still inconsistencies when it comes to the dynamical stability and defect properties of UN. We address these inconsistencies by studying the UN phonons and defect properties using DFT calculations employing two generalized gradient approximation (GGA) exchange-correlation functionals: PBE and AM05, with and without an added on-site Coulomb repulsion term (+U). Furthermore, we investigate the importance of spin-orbit coupling (SOC) when calculating the properties of UN. We use the different methodologies to determine the preference of UN to have antiferromagnetic (AFM) ordering, as seen in experiments, or ferromagnetic (FM) ordering of the uranium spins. We compare the crystallographic properties, density of states, the DFT X-ray photoelectron spectra and phonon dispersions calculated using the different methodologies. We demonstrate that GGA + U reproduces the AFM ordering in UN, but the crystal structure is dynamically unstable. We also show that magnetic ordering is important in finding the lowest energy defective structure, and that SOC has a distinct influence on the energy of the different uranium interstitial defects. Lastly, we discuss the point defect formation energies under U-rich and N-rich conditions, and the stoichiometric formation energies calculated with the different methodologies, providing insight into the observed tendency for forming hypostoichiometric UN.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical Bonding Governs Complex Magnetism in MnPt 5 P

Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid-state materials. MnPt 5 P, a derivative of the rare-earth-free ferromagnetic MnPt 5 As, was discovered and is presented in this work. Specifically, MnPt 5 P was synthesized, and its crystal structure and chemical composition were characterized by X-ray diffraction as well as energy-dispersive X-ray spectroscopy. Accordingly, MnPt 5 P crystallizes in the layered tetragonal structure with the space group P4/mmm (No. 123), in which the face-shared Mn@Pt 12 polyhedral layers are separated by P layers. In contrast to the ferromagnetism observed in MnPt 5 As, the magnetic properties measurements on MnPt 5 P show antiferromagnetic ordering occurs at ~188 K with a strong magnetic anisotropy in and out of the ab-plane. Moreover, a spin-flop transition appears when a high magnetic field is applied. An A-type antiferromagnetic structure was obtained from the analysis of powder neutron diffraction (PND) patterns collected at 150 and 9 K. Calculated electronic structures imply that hybridization of Mn-3d and Pt-5d orbitals is critical for both the structural stability and observed magnetic properties. Semiempirical molecular orbitals calculations on both MnPt 5 P and MnPt 5 As indicate that the lack of 4p character on the P atoms at the highest occupied molecular orbital (HOMO) in MnPt 5 P may cause the different magnetic behavior in MnPt 5 P compared to MnPt 5 As. The discovery of MnPt 5 P, along with our previously reported MnPt5As, parametrizes the end points of a tunable system to study the chemical bonding which tunes the magnetic ordering from ferromagnetism to antiferromagnetism with the strong spin–orbit coupling (SOC) effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗