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At least 1,099 records · Page 61
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DOE OSTI2020

Subtle metastability of the layered magnetic topological insulator MnBi 2 Te 4 from weak interactions

Abstract Layered quantum materials can host interesting properties, including magnetic and topological, for which enormous computational predictions have been done. Their thermodynamic stability is much less visited computationally, which however determines the existence of materials and can be used to guide experimental synthesis. MnBi 2 Te 4 is one of such layered quantum materials that was predicted to be an intrinsic antiferromagnetic topological insulator, and later experimentally realized but in a thermodynamically metastable state. Here, using a combined first-principles-based approach that considers lattice, charge, and spin degrees of freedom, we investigate the metastability of MnBi 2 Te 4 by calculating the Helmholtz free energy for the reaction Bi 2 Te 3 + MnTe → MnBi 2 Te 4 . We identify a temperature range (~500–873 K) in which the compound is stable with respect to the competing binary phases, consistent with experimental observation. We validate the predictions by comparing the calculated specific heats contributed from different degrees of freedom with experimental results. Our findings indicate that the degrees of freedom responsible for the van der Waals interaction, lattice vibration, magnetic coupling, and nontrivial band topology in MnBi 2 Te 4 not only enable emergent phenomena but also play a crucial role in determining its thermodynamic stability. This conclusion lays the foundation for the future computational material synthesis of novel layered systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anisotropic Thermal Conductivity Oscillations in Relation to the Putative Kitaev Spin Liquid Phase of α-RuCl 3

In the presence of an external magnetic field, the Kitaev model could host either gapped topological anyons or gapless Majorana fermions. In α-RuCl 3 , the gapped and gapless cases are only separated by a 30° rotation of the in-plane magnetic field vector. The presence or absence of the spectral gap is key for understanding the thermal transport behavior in α-RuCl 3 . Here, we study the anisotropy of the oscillatory features of thermal conductivity in α-RuCl 3 . We examine the oscillatory features of thermal conductivities (κ / / a, κ / / b) with fixed external fields and find distinct behavior for the gapped (B / / a) and gapless (B / / b) scenarios. Furthermore, we track the evolution of thermal resistivity (λ α ) and its oscillatory features with the rotation of in-plane magnetic fields from B / / b to B / / a. The thermal resistivity λ(B, φ) displays distinct rotational symmetries before and after the emergence of the field-induced Kitaev spin liquid phase. These results suggest that oscillatory features of thermal conductivity in α-RuCl 3 are closely linked to the putative Kitaev spin liquid phase and its excitations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

First principles study of the electronic structure of the Ni 2 MnIn / InAs and Ti 2 MnIn / InSb interfaces

We present a first principles study of the electronic and magnetic properties of epitaxial interfaces between the Heusler compounds, Ti 2 MnIn and Ni 2 MnIn, and the III-V semiconductors, InSb and InAs, respectively. We use density functional theory (DFT) with a machine-learned Hubbard U correction determined by Bayesian optimization. Here, we evaluate these interfaces for prospective applications in Majorana-based quantum computing and spintronics. In both interfaces, states from the Heusler penetrate into the gap of the semiconductor, decaying within a few atomic layers. The magnetic interactions at the interface are weak and local in space and energy. Magnetic moments of less than 0.1 µB are induced in the two atomic layers closest to the interface. The induced spin polarization around the Fermi level of the semiconductor decays within a few atomic layers. The decisive factor for the induced spin polarization around the Fermi level of the semiconductor is the spin polarization around the Fermi level in the Heusler, rather than the overall magnetic moment. As a result, the ferrimagnetic narrow-gap semiconductor Ti 2 MnIn induces a more significant spin polarization in the InSb than the ferromagnetic metal Ni 2 MnIn induces in the InAs. This is explained by the position of the transition metal d states in the Heusler with respect to the Fermi level. Based on our results, these interfaces are unlikely to be useful for Majorana devices but could be of interest for spintronics.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2021

Surface localized magnetism in transition metal doped alumina

Alumina is a structural ceramic that finds many uses in a broad range of applications. It is widely employed in the aerospace and biomedical sectors due to its stability at high temperatures and in harsh chemical environments. Here, we show that magnetism can be induced at alumina surfaces by doping with 3d transition metals. We analyze the electronic structure, spin magnetic moments, and spin density of α-Al 2 O 3 as a function of both dopant species (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu) and depth using first principles calculations. Our results show that all dopants, with the exception of Sc, produce magnetic moments that are concentrated to the surface of alumina with varying degrees of delocalization. It is seen that all of the dopants are at least meta-stable on the surface and must overcome an energy barrier of 0.19–1.14 eV in order to diffuse from the surface into the bulk. As a result of judiciously doping with select 3$\textit{d}$ transition metals the surface of alumina can be made magnetic. This could lead to novel applications in data storage, catalysis, and biomedical engineering through an added surface functionality.

36 MATERIALS SCIENCE↗
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 OSTI2022

tapir: A tool for topologies, amplitudes, partial fraction decomposition and input for reductions

The demand for precision predictions in the field of high energy physics has dramatically increased over recent years. Experiments conducted at the LHC, as well as precision measurements at the intensity frontier such as Belle II require equally precise theoretical predictions to make full use of the acquired data. To match the experimental precision, second-, third- and, for certain quantities, even higher-order calculations in perturbative quantum field theory are required. To facilitate such calculations, computer software automating as many steps as possible is required. Yet, each calculation poses different challenges and thus, a high level of configurability is required. In this context we present tapir: a tool for identification, manipulation and minimization of Feynman integral families. It is designed to integrate in toolchains based on the computer algebra system FORM, the use of which is common practice in the field. tapir can be used to reduce the complexity of multi-loop problems with cut-filters, topology mapping, partial fraction decomposition and alike. Program Title:tapir CPC Library link to program files:https://doi.org/10.17632/ptc9t46xyn.1 Developer's repository link:https://gitlab.com/tapir-devs/tapir Licensing provisions: GPLv3 Programming language:python 3, C++ Nature of problem: Multi-loop computations require the automatization of a large number of different tasks related to Feynman integral topologies. Among them are the identification and minimization of integral topologies, partial fraction decomposition of topologies in the case of linearly dependent propagators as well as mapping scalar products of loop momenta to scalar functions. Solution method: The minimization of topologies is performed by comparison of their respective Nickel indices [1], even further minimization utilizes Pak's algorithm [2]. To efficiently map scalar products of loop momenta to scalar functions FORM [3] code is generated. Additional comments including restrictions and unusual features: Minimization based on Pak's algorithm slows down for many lines and scales. A coarser minimization using the Nickel indices, however, is still possible. [1]B. Nickel, D. Meiron, G.A.J. Baker, Compilation of 2-pt and 4-pt graphs for continuous spin model, Report, University of Guelph, 1977.[2]A. Pak, J. Phys. Conf. Ser. 368 (2012) 012049, https://doi.org/10.1088/1742-6596/368/1/012049, arXiv:1111.0868.[3]B. Ruijl, T. Ueda, J. Vermaseren, FORM version 4.2, arXiv:1707.06453, 7 2017.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Lepton flavor violation by three units

The conservation of lepton flavor is a prediction of the Standard Model and is still an excellent approximate symmetry despite our observation of neutrino oscillations. Lepton flavor violation by one or two units has been discussed for decades, with several dedicated experiments exploring the vast model landscape but no discoveries so far. Here, we explore operators and processes that violate at least one lepton flavor by three units and identify testable signatures. In the Standard Model effective field theory, such operators already arise at mass dimension 7 and can be tested through their contributions to Michel parameters in leptonic decays. True neutrinoless charged-lepton flavor violation arises at mass dimension 10 and can realistically only be seen in the tau decay channels 𝜏 → $𝑒⁢𝑒⁢𝑒⁢\bar{𝜇}⁢\bar{𝜇}$ or 𝜏 → $𝜇⁢𝜇⁢𝜇\bar{𝑒}\bar{𝑒}$, for example in Belle II. Testable rates for these tau decays require light new particles and subsequently predict an avalanche of remarkably clean but so-far unconstrained collider signatures.

Feynman diagrams↗
DOE OSTI2026

SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J 1 –J 2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Expanded View of NMR Spin–Lattice Relaxation in Fluorine-Containing Ionic Liquids

Fluorine-containing anions are widely used in ionic liquids due to their unique physicochemical properties. However, the local dynamics of both cations and anions and their associated relaxation mechanisms remain incompletely understood. Here, we present a 1 H and 19 F spin–lattice relaxation rate (R1) study as a function of frequency over a broad frequency range from 30 kHz to 800 MHz for ionic liquids containing BF 4 – , PF 6 – , TFSI – , and FSI – anions and EMIM + cation. By combining experimental R 1 H and R 1 F NMR dispersion (NMRD) profiles with relaxation models for both dipolar spin interactions and chemical shift anisotropy (CSA) contributions, we demonstrate that CSA is needed to accurately describe the R 1 F relaxation behavior above ∼300 MHz, the extent of which depends on the anion structure. These findings challenge the long-standing assumption that dipolar contribution is the main source of 19 F relaxation in these systems and highlight the importance of including CSA to accurately interpret 19 F relaxation in ionic liquids, particularly at high frequencies. This work provides new insights into the molecular dynamics of fluorine-containing species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities

Here we propose a spatially and temporally nonlocal exchange correlation (XC) kernel for the spin-unpolarized fluid phase of ground-state jellium for use in time-dependent density functional and linear response calculations. The kernel is constructed to satisfy known properties of the exact XC kernel to accurately describe the correlation energies of bulk jellium and to satisfy frequency-moment sum rules at a wide range of bulk jellium densities, including those low densities that display strong correlation and symmetry breaking. These effects are easier to understand in the simple jellium model than in real systems. All exact constraints satisfied by the recent MCP07 kernel are maintained in the revised MCP07 (rMCP07) kernel, while others are added. The revision $f^{rMCP07}_{XC}$ (q, ω) differs from MCP07 only for nonzero frequencies ω. Only at densities much lower than those of real bulk metals is the frequency dependence of the kernel important for the correlation energy of jellium. As the wave vector q tends to zero, the kernel has a -4$πα(ω)/q^2$ divergence whose frequency-dependent ultranonlocality coefficient $α(ω)$ vanishes in jellium, and is predicted by rMCP07 to be extremely small for the real metals Al and Na.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Chiral-odd generalized parton distributions in the large-𝑁 𝑐 limit of QCD: Spin-flavor structure, polynomiality, and sum rules

We study the nonperturbative properties of the nucleon’s chiral-odd generalized parton distributions (transversity GPDs) in the large-𝑁 𝑐 limit of QCD. This includes the parametric ordering of the spin-flavor components, the polynomiality property of the moments, and the sum rules connecting the GPDs with the tensor form factors. A multipole expansion in the transverse momentum transfer is used to enumerate and interpret the structures in the nucleon matrix element of the chiral-odd partonic operator, including monopole, dipole and quadrupole terms. The 1/𝑁 𝑐 expansion of the GPDs is performed using the abstract mean-field picture of baryons in the large-𝑁 𝑐 limit and its symmetries. We derive a large-𝑁 𝑐 relation between the flavor-nonsinglet GPDs 𝐸$^{𝑢−𝑑}_𝑇$ and $\tilde{𝐻}^{𝑢−𝑑}_𝑇$ and test it with recent lattice QCD results. We show that the polynomiality property and sum rules of the GPDs are fulfilled with the restricted realization of translational and rotational invariance in the mean-field picture. The results provide a basis for the phenomenological analysis of chiral-odd GPDs and hard exclusive processes in the large-𝑁 𝑐 limit, and for calculations in specific dynamical models.

generalized parton distributions↗
DOE OSTI2022

Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry

Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition-metal chemistry. Here, we demonstrate the judiciously modified density functional theory (jmDFT) approach with non-empirical U and J parameters obtained directly from frontier orbital energetics on a series of transition-metal complexes. We curate a set of nine representative Ti(III) and V(IV) d 1 transition-metal complexes and evaluate their flat-plane errors along the fractional spin and charge lines. We demonstrate that while jmDFT improves upon both DFT+U and semi-local DFT with the standard atomic orbital projectors (AOPs), it does so inefficiently. We rationalize these inefficiencies by quantifying hybridization in the relevant frontier orbitals. To overcome these limitations, we introduce a procedure for computing a molecular orbital projector (MOP) basis for use with jmDFT. We demonstrate this single set of d 1 MOPs to be suitable for nearly eliminating all energetic delocalization and static correlation errors. In all cases, MOP jmDFT outperforms AOP jmDFT, and it eliminates most flat-plane errors at non-empirical values. Unlike DFT+U or hybrid functionals, jmDFT nearly eliminates energetic delocalization and static correlation errors within a non-empirical framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Bright trion emission from semiconductor nanoplatelets

The trion, a quasiparticle comprising one exciton and an additional charge carrier, offers unique opportunities for generating spin-photon interfaces that can be used in developing quantum networks. Trions are also actively sought after for integrated optoelectronic devices including photovoltaics, photodetectors, and spintronics. However, formation of trions in strongly confined low-dimensional materials is often deemed detrimental. This is because trion emission in such materials is typically prohibited due to the predominant nonradiative Auger recombination processes. Semiconductor nanoplatelets with their strong confinement in the thickness direction and extended lateral geometries exhibit large exciton coherence sizes and reduced carrier-carrier interactions that may enable unprecedented trion properties. In this paper, we perform optical spectroscopic studies of individual CdSe nanoplatelets at cryogenic temperatures and observe bright trion emission with intensities comparable to that of neutral exciton emission. We perform carrier dynamics studies of the nanoplatelets and find that due to their extended lateral geometry, the fast radiative decay rate of the nanoplatelets at cryogenic temperatures is comparable to the inhibited Auger recombination rate, leading to the bright trion emission. Our tight-binding theory further reveals distinct size-tunable trion emission in the nanoplatelets that is advantageous for efficient trion emission. These properties make semiconductor nanoplatelets potential candidates as photon sources for optoelectronic and quantum logic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Critical role of orbital hybridization in the Dzyaloshinskii-Moriya interaction of magnetic interfaces

Dzyaloshinskii-Moriya interaction (DMI), an interfacial spin-orbit coupling (ISOC)-related effect, has become foundational for spintronic research and magnetic memory and computing technologies. However, the underlying mechanism of DMI, including the quantitative role of ISOC, has remained a long-standing unsettled problem due to the great challenge in quantifying and widely tuning ISOC strength in a strong DMI material system. Here, we find that DMI, ISOC, and orbital hybridization at the model magnetic interface Au 1-x Pt x /Co can be quantified and tuned significantly at the same time through the composition of the Au 1-x Pt x , without varying the bulk SOC and the electronegativity. From this ability, we establish that the widespread expectation that DMI should scale in linear proportion to ISOC breaks down at the Au 1-x Pt x /Co interface where degree of orbital hybridization varies with the Au 1-x Pt x composition and that the unexpected DMI behaviors can be understood well by the critical role of orbital hybridization. Our study provides a quantitative frame for comprehensively understanding interfacial DMI of various magnetic interfaces and establishes orbital hybridization as a new degree of freedom for controlling DMI in high-performance chiral domain wall/skyrmion devices and ultrafast magnetic tunnel junctions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Origin of Ferromagnetic Exchange Coupling in Donor–Acceptor Biradical Analogues of Charge-Separated Excited States

A new donor–acceptor biradical complex, Tp Cum,Me Zn(SQ-VD) (Tp Cum,Me Zn + = zinc(II) hydro-tris(3-cumenyl-5-methylpyrazolyl)borate complex cation; SQ = orthosemiquinone; VD = oxoverdazyl), which is a ground-state analogue of a charge-separated excited state, has been synthesized and structurally characterized. Here, the magnetic exchange interaction between the S = 1/2 SQ and the S = 1/2 VD within the SQ-VD biradical ligand is observed to be ferromagnetic, with $J_{SQ-VD}$ = +77 cm –1 (H = -2$J_{SQ-VD}\bar{S}_{SQ}·\bar{S}_{VD}$) determined from an analysis of the variable-temperature magnetic susceptibility data. The pairwise biradical exchange interaction in Tp Cum,Me Zn(SQ-VD) can be compared with that of the related donor–acceptor biradical complex Tp Cum,Me Zn(SQ-NN) (NN = nitronyl nitroxide, S = 1/2), where $J_{SQ-NN}$ ≅ +550 cm –1 . This represents a dramatic reduction in the biradical exchange by a factor of ~7, despite the isolobal nature of the VD and NN acceptor radical SOMOs. Computations assessing the magnitude of the exchange were performed using a broken-symmetry density functional theory (DFT) approach. These computations are in good agreement with those computed at the CASSCF NEVPT2 level, which also reveals an S = 1 triplet ground state as observed in the magnetic susceptibility measurements. A combination of electronic absorption spectroscopy and CASSCF computations has been used to elucidate the electronic origin of the large difference in the magnitude of the biradical exchange coupling between Tp Cum,Me Zn(SQ-VD) and Tp Cum,Me Zn(SQ-NN). A Valence Bond Configuration Interaction (VBCI) model was previously employed to highlight the importance of mixing an SQ SOMO → NNLUMO charge transfer configuration into the electronic ground state to facilitate the stabilization of the high-spin triplet (S = 1) ground state in Tp Cum,Me Zn(SQ-NN). Here, CASSCF computations confirm the importance of mixing the pendant radical (e.g., VD, NN) LUMO (VD LUMO and NN LUMO ) with the SOMO of the SQ radical (SQ SOMO ) for stabilizing the triplet, in addition to spin polarization and charge transfer contributions to the exchange. An important electronic structure difference between Tp Cum,Me Zn(SQ-VD) and Tp Cum,Me Zn(SQ-NN), which leads to their different exchange couplings, is the reduced admixture of excited states that promote ferromagnetic exchange into the Tp Cum,Me Zn(SQ-VD) ground state, and the intrinsically weaker mixing between the VD LUMO and the SQ SOMO compared to that observed for Tp Cum,Me Zn(SQ-NN), where this orbital mixing is significant. The results of this comparative study contribute to a greater understanding of biradical exchange interactions, which are important to our understanding of excited-state singlet–triplet energy gaps, electron delocalization, and the generation of electron spin polarization in both the ground and excited states of (bpy)Pt(CAT-radical) complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Quenched disorder in the triangular lattice antiferromagnet YbZn 2⁢ GaO 5

We investigate the crystal electric field (CEF) excitations of Yb 3+ ions in powder samples of the triangular-lattice rare-earth-based antiferromagnet YbZn 2⁢ GaO 5 using inelastic neutron scattering (INS). Three CEF excitations from the ground-state Kramers doublet were observed, each exhibiting significant broadening beyond instrumental resolution. Combining temperature-dependent INS and neutron powder diffraction, we identify a significant static contribution to this broadening and attribute it to heterogeneous coordination of Yb 3+ ions due to Ga 3+ /Zn 2+ site mixing. Rietveld refinement of neutron powder diffraction indicates that 35% of Ga occupies the Zn site and 60% of Zn occupies the Ga site. We show with a point charge model for the CEF Hamiltonian that heterogeneous coordination of Yb3+ ions leads to broadened CEF peaks. First-principles calculations demonstrate that the random Ga 3+ /Zn 2+ distribution can produce the distortions of the YbO 6 octahedra observed from neutron diffraction. Because the documented heterogeneity will extend to exchange interactions, our results suggest that disorder is a significant factor in the unusual magnetism previously reported in YbZn 2 ⁢GaO 5 , including broad low-energy magnetic excitations and the absence of magnetic ordering down to 0.3 K.

Crystal field excitations↗
DOE OSTI2022

Role of the third dimension in searching for Majorana fermions in α-RuCl 3 via phonons

Understanding phonons in α-RuCl 3 is critical to analyze the controversy around the observation of the half-integer thermal quantum Hall effect. While many studies have focused on the magnetic excitations in α-RuCl 3 , its vibrational excitation spectrum has remained relatively unexplored. We investigate the phonon structure of α-RuCl 3 via inelastic neutron-scattering experiments and density-functional-theory calculations. Our results show excellent agreement between experiment and first-principles calculations. After validating our theoretical model, we extrapolate the low-energy phonon properties. We find that the phonons in α-RuCl 3 that either propagate or vibrate in the out-of-plane direction have significantly reduced velocities and therefore have the potential to dominate the observability of the elusive half-integer plateaus in the thermal Hall conductance. In addition, we use low-energy interlayer phonons to resolve the low-temperature stacking structure of our large crystal of α-RuCl 3 , which we find to be consistent with that of the R$\bar{3}$ space group, in agreement with neutron diffraction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗