Experiment-based superposition thermal modeling of laser powder bed fusion
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36 MATERIALS SCIENCE↗
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Origin of Metal-Insulator Transition in Rare-Earth Nickelates
Rare-earth nickelates RNiO3 (R=rare-earth element) undergo coupled structural, metal-insulator, and magnetic changes as temperature is lowered. Because the metal-insulator transition often occurs together with a symmetry-lowering distortion, it is commonly viewed as lattice driven. Here we use QSGW calculations to separate the roles of spin and structure. In the high-symmetry Pbnm phase, imposing spin disproportionation already starts to open an electronic gap, although the undistorted lattice cannot stabilize a full insulating state in both spin channels. In the low-symmetry P21/n phase, removing the spin disproportionation destroys the insulating solution even though the bond disproportionation remains. These tests show that spin disproportionation is the primary electronic driver of gap formation, while structural disproportionation acts as the enabler that allows the inequivalent Ni states to become spatially separated and fully insulating. As an explicit finite-temperature example, machine-learned molecular dynamics for NdNiO3 at 220 K shows that a nominally high-symmetry Pbnm structure dynamically samples local Ni-O bond disproportionation, while retaining Pbnm symmetry on average. This illustrates a general structural channel by which thermal fluctuations in the high-symmetry phase can help stabilize locally spin-disproportionated states.
36 MATERIALS SCIENCE↗
Towards understanding particle rigid-body motion during solid-state sintering
A quantitative understanding of particle rigid body (RB) motion that inherently accompanies grain boundary (GB) diffusion is highly desirable to understand and control the dynamic interplay between coarsening and densification during solid state sintering. In this work, by computer simulation using a multi-phase-field approach, we analyze systematically the roles played by each of these processes at different stages of the shrinkage of the internal pore in a three-particle green body as a function of particle size as well as thermodynamic and kinetic factors of interfaces. We demonstrate that particle RB translation promotes both neck growth, and pore rounding and shrinkage. Moreover, the forces acting at GBs and pulling neighboring particles towards one another dynamically evolve as particles fuse. In contrast, particle RB rotation has no contribution to pore shrinkage. The translational force acting on an individual particle varies with not only its size, but also the number and sizes of its neighboring particles.
36 MATERIALS SCIENCE↗
Preferred states of open electronic systems
System-environment interaction may introduce dynamic destruction of quantum coherence, resulting in a special representation named as pointer states. In this work, pointer states of an open electronic system are studied. The decoherence effect is taken into account through two different ways which are Büttiker's virtual probe model and strong electron-phonon interaction in the polaron picture. The pointer states of the system with different coupling strength are investigated. Here, the pointer states are identified by tracking the eigenstates of the density matrix in real-time propagation. It is found that the pointer states can emerge for arbitrary coupling strength. And the pointer states deform to the eigenstates of the system in the strong coupling limit, which indicates the vanish of quantumness in the strong coupling limit.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Controlling Dzyaloshinskii-Moriya interaction in a centrosymmetric nonsymmorphic crystal
Presence of the Dzyaloshinskii-Moriya (DM) interaction in limited noncentrosymmet ric materials leads to novel spin textures and exotic chiral physics. Emergence of DM interaction in centrosymmetric crystals could greatly enrich material realization. Here we show that an itinerant centrosymmetric crystal respecting a nonsymmorphic space group is a new platform for the DM interaction. Taking P4/nmm space group as an example, we demonstrate that the Ruderman-Kittel-Kasuya-Yosida (RKKY) in teraction induces the DM interactions, in addition to the Heisenberg exchange and the Kaplan-Shekhtman-Entin-wohlman-Aharony (KSEA) interaction. Here, the direction of DM vector depends on the positions of magnetic atoms in the real space, and the amplitude depends on the location of the Fermi surface in the reciprocal space. The diversity stems from the position-dependent site groups and the momentum-dependent electronic structures guaranteed by the nonsymmorphic symmetries. Our study unveils the role of the nonsymmorphic symmetries in affecting magnetism, and suggests that the nonsymmorphic crystals can be promising platforms to design magnetic interactions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Current-Induced Forces for Nonadiabatic Molecular Dynamics
We present general first-principles derivation of the expression for current-induced forces. The expression is applicable in nonequilibrium molecular systems with arbitrary intramolecular interactions and for any electron-nuclei coupling. It provides a controlled consistent way to account for quantum effects of nuclear motion around a classical trajectory, accounts for electronic non-Markov character of the friction tensor, and suggests a method for treatment beyond strictly adiabatic approximation. Lastly, we show the connection of the expression with previous studies and discuss effective ways to evaluate the friction tensor.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Te/CdTe and Al/CdTe Interfacial Energy Band Alignment by Atomistic Modeling
A synergistic approach that incorporates first-principles atomistic modeling with numerical device simulations is used to systematically evaluate the role of heterointerfaces within metal-chalcogenide-based photovoltaic technologies. Two interfaces involving either a tellurium back contact or aluminum back electrode combined with a cadmium telluride absorber layer within cadmium-telluride-based thin-film solar cells are investigated on an atomic scale to determine the mechanisms contributing to variations in device performance. Electronic structures and predicted charge transport behavior with respect to cadmium and tellurium termination of the absorber layer are studied along the polar oriented CdTe{111} facets. The computational methodology reveals a noticeable contrast between the Schottky barrier forming Al/CdTe interface versus the Type I Te/CdTe heterojunction. Greater band bending features are exhibited by the cadmium termination as opposed to the tellurium termination for each interface case. Subsequent device modeling suggests that 3.6% higher photovoltaic conversion efficiency is achievable for the cadmium termination relative to the tellurium termination of the Te/CdTe interface. Based strictly on an idealistic representation, both interface models show the importance of atomic-scale interfacial properties for cadmium telluride solar cell device performance with their bulk properties being validated in comparison to published experimental data. Here, the synergistic approach offers a suitable method to analyze solar cell interfaces through a predictive computational framework for the engineering and optimization of metal-chalcogenide-based thin-film photovoltaic technologies.
Green’s function↗
A One-Dimensional Organic Lead Chloride Hybrid with Excitation-Dependent Broadband Emissions
Organic–inorganic metal halide hybrids have emerged as a new class of materials with fascinating optical and electronic properties. The exceptional structure tunability has enabled the development of materials with various dimensionalities at the molecular level, from three-dimensional (3D) to 2D, 1D, and 0D. Here, we report a new 1D lead chloride hybrid, C 4 N 2 H 14 PbCl 4 , which exhibits unusual inverse excitation-dependent broadband emission from bluish-green to yellow. Density functional theory calculations were performed to better understand the mechanism of this excitation-dependent broadband emission. This 1D hybrid material is found to have two emission centers, corresponding to the self-trapped excitons (STEs) and vacancy-bound excitons. The excitation-dependent emission is due to different populations of these two types of excitons generated at different excitation wavelengths. Furthermore, this work shows the rich chemistry and physics of organic–inorganic metal halide hybrids and paves the way to achieving novel light emitters with excitation-dependent broadband emissions at room temperature.
36 MATERIALS SCIENCE↗
Landauer’s formula with finite-time relaxation: Kramers’ crossover in electronic transport
Landauer’s formula is the standard theoretical tool to examine ballistic transport in nano- and meso-scale junctions, but it necessitates that any variation of the junction with time must be slow compared to characteristic times of the system, e.g., the relaxation time of local excitations. Transport through structurally dynamic junctions is, however, increasingly of interest for sensing, harnessing fluctuations, and real-time control. Here, we calculate the steady-state current when relaxation of electrons in the reservoirs is present and demonstrate that it gives rise to three regimes of behavior: weak relaxation gives a contact-limited current; strong relaxation localizes electrons, distorting their natural dynamics and reducing the current; and in an intermediate regime the Landauer view of the system only is recovered. Lastly, we also demonstrate that a simple equation of motion emerges, which is suitable for efficiently simulating time-dependent transport.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Flux-driven algebraic damping of m = 1 diocotron mode
Recent experiments with pure electron plasmas in a Malmberg–Penning trap have observed the algebraic damping of m = 1 diocotron modes. Transport due to small field asymmetries produces a low density halo of electrons moving radially outward from the plasma core, and the mode damping begins when the halo reaches the resonant radius r = R{sub w} at the wall of the trap. The damping rate is proportional to the flux of halo particles through the resonant layer. The damping is related to, but distinct from, spatial Landau damping, in which a linear wave-particle resonance produces exponential damping. This paper explains with analytic theory the new algebraic damping due to particle transport by both mobility and diffusion. As electrons are swept around the “cat's eye” orbits of the resonant wave-particle interaction, they form a dipole (m = 1) density distribution. From this distribution, the electric field component perpendicular to the core displacement produces E × B-drift of the core back to the axis, that is, damps the m = 1 mode. The parallel component produces drift in the azimuthal direction, that is, causes a shift in the mode frequency.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Many-body effects in the X-ray absorption spectra of liquid water
Significance In X-ray absorption spectroscopy, an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, where quantum many-body effects and molecular disorder play an important role. Recent advances in theory and simulation make possible new calculations that are in good agreement with experiment, without recourse to commonly adopted approximations. Based on these calculations, the three features observed in the experimental spectra are unambiguously attributed to excitonic effects with different characteristic correlation lengths, which are distinctively affected by perturbations of the underlying H-bond structure induced by temperature changes and/or by isotopic substitution. The emerging picture of the water structure is fully consistent with the conventional tetrahedral model.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Theory of tunneling between two-dimensional electron layers driven by spin pumping: Adiabatic regime and beyond
Tunneling spectroscopy between parallel two-dimensional (2D) electronic systems provides a powerful method to probe the underlying electronic properties by measuring tunneling conductance. Here, in this work, we present a theoretical framework for spin transport in 2D-to-2D tunneling systems, driven by spin pumping. This theory applies to a vertical heterostructure where two layers of metallic 2D electron systems are separated by an insulating barrier, with one layer exchange coupled to a magnetic layer driven at resonance. Utilizing a nonperturbative Floquet-Keldysh formalism, we derive general expressions for the tunneling spin and charge currents across a broad range of driving frequencies, extending beyond the traditional adiabatic pumping regime. At low frequencies, we obtain analytical results that recover the known behaviors in the adiabatic regime. However, at higher frequencies, our numerical findings reveal significant deviations in the dependence of spin and charge currents on both frequency and precession angle. This work offers fresh insights into the role of magnetization dynamics in tunneling transport, opening up new avenues for exploring nonadiabatic spin pumping phenomena.
Green's function methods↗
Baryon-baryon, meson-meson, and meson-baryon interactions in nonrelativistic QCD
Van der Waals potentials describing interactions between color-singlet mesons and/or baryons vanish at leading order in potential nonrelativistic quantum chromodynamics (pNRQCD). This result and constraints from Gauss’s law are used to prove that weakly coupled pNRQCD van der Waals potentials in generic non-Abelian gauge theories with only heavy quarks are too weak to form bound states whose color state is a product of color singlets. Quantum Monte Carlo calculations of four, five, and six quarks with equal masses provide numerical evidence that exotic color configurations are higher energy than products of color-singlet hadrons, suggesting that equal-mass fully heavy tetraquark, pentaquark, and hexaquark bound states do not exist at next-to-leading order in pNRQCD and at all orders in QCD-like theories in which all quark masses are asymptotically large. Mechanisms for generating hadron-hadron bound states are identified, which necessarily involve large quark-mass hierarchies, relativistic effects arising from the presence of sufficiently light quarks, or nonperturbative effects outside the scope of weakly coupled pNRQCD.
Effective field theory↗
Spontaneous magnon decays from nonrelativistic time-reversal symmetry breaking in altermagnets
Quasiparticles are central to condensed matter physics, but their stability can be undermined by quantum many-body interactions. Magnons, i.e., quasiparticles in quantum magnets, are particularly intriguing because their properties are governed by both real and spin space. While crystal symmetries may be low, spin interactions often remain approximately isotropic, limiting spontaneous magnon decay. Textbook wisdom holds that collinear Heisenberg magnets follow a dichotomy: ferromagnets host stable magnons, while antiferromagnetic magnons may decay depending on dispersion curvature. Up to now, relativistic spin-orbit coupling and noncollinear order that connect spin space to real space were shown to introduce more complex magnon instability mechanisms. Here, we show that even in nonrelativistic isotropic collinear systems, this conventional dichotomy is disrupted in altermagnets. Altermagnets, a newly identified class of collinear magnets, exhibit compensated spin order with nonrelativistic time-reversal symmetry breaking and even-parity band splitting. Using kinematic analysis, nonlinear spin-wave theory, and quantum simulations, we reveal that even weak band splitting opens a decay phase space, driving quasiparticle breakdown. Additionally, 𝑑-wave altermagnets form a rare “island of stability” at the Brillouin-zone center. Furthermore, our findings establish a quasiparticle stability trichotomy in collinear Heisenberg magnets and position altermagnets as a promising platform for unconventional spin dynamics.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Steady-state superconductivity in electronic materials with repulsive interactions
We study the effect of laser driving on a minimal model for a hexagonal two-dimensional material with broken inversion symmetry. Through the application of circularly polarized light and coupling to a thermal free electron bath, the system is driven into a nonequilibrium steady state with asymmetric, nonthermal carrier populations in the two valleys. We show that, in this steady state, interband superconducting correlations between electrons can develop independent of the sign of the electronic interactions. We discuss how our results apply, for example, to transition metal dichalcogenides. Furthermore, this work opens the door to technological applications of superconductivity in a range of materials that were hitherto precluded from it.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
The antiferromagnetic phase of the Floquet-driven Hubbard model
A saddle point plus fluctuation analysis of the periodically driven half-filled two-dimensional Hubbard model is performed. For drive frequencies below the equilibrium gap, we find discontinuous transitions to time-dependent solutions. Furthermore, a highly excited, generically nonthermal distribution of magnons occurs even for drive frequencies far above the gap. Above a critical drive amplitude, the low-energy magnon distribution diverges as the frequency tends to zero and antiferromagnetism is destroyed, revealing the generic importance of collective mode excitations arising from a nonequilibrium drive.
2-dimensional systems↗
Thermal effects on the electronic properties of sodium electride under high pressures
Sodium is a simple metal at ambient conditions, while it transits to an electride phase at pressures above ~160 GPa along the room temperature isotherm. Here we explore the thermal effects on the electronic properties of the $hP4$ phase of sodium along the $ρ$ = 5.872 g/cm 3 isochore. We quantitatively classify this phase as an insulator based on the criterion of nearsightedness of the one-particle density matrix. Ab initio calculations suggest that the band gap of this insulator decreases with increasing temperature along the isochore, primarily because of ionic distortions; culminating in an insulator-to-metal transition upon melting at $T_m \approx 2100$ $\hbox{K}$. This transition is accompanied by residual electronic localization (in d orbitals) in the form of dynamic electron bubbles and a change in hybridization form $p–d$ to $s–p$ upon melting. This transition is explored by tracking the electronic and electro-optical properties along the isochore under consideration.
36 MATERIALS SCIENCE↗