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At least 127 records · Page 7
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DOE OSTI2023

Strong ultrafast demagnetization due to the intraband transitions

Abstract Demagnetization in ferromagnetic transition metals driven by a femtosecond laser pulse is a fundamental problem in solid state physics, and its understanding is essential to the development of spintronic devices.Ab initiocalculation of time-dependent magnetic moment in the velocity gauge so far has not been successful in reproducing the large amount of demagnetization observed in experiments. In this work, we propose a method to incorporate intraband transitions within the velocity gauge through a convective derivative in the crystal momentum space. Our results for transition-element bulk crystals (bcc Fe, hcp Co and fcc Ni) based on the time-dependent quantum Liouville equation show a dramatic enhancement in the amount of demagnetization after the inclusion of an intraband term, in agreement with experiments. We also find that the effect of intraband transitions on each ferromagnetic material is distinctly different because of their band structure and spin property differences. Our finding has a far-reaching impact on understanding of ultrafast demagnetization.

Physics↗
DOE OSTI2022

Optimizing the shape of photometric redshift distributions with clustering cross-correlations

We present an optimization method for the assignment of photometric galaxies to a chosen set of redshift bins. This is achieved by combining simulated annealing, an optimization algorithm inspired by solid-state physics, with an unsupervised machine learning method, a self-organizing map (SOM) of the observed colours of galaxies. Starting with a sample of galaxies that is divided into redshift bins based on a photometric redshift point estimate, the simulated annealing algorithm repeatedly reassigns SOM-selected subsamples of galaxies, which are close in colour, to alternative redshift bins. We optimize the clustering cross-correlation signal between photometric galaxies and a reference sample of galaxies with well-calibrated redshifts. Depending on the effect on the clustering signal, the reassignment is either accepted or rejected. By dynamically increasing the resolution of the SOM, the algorithm eventually converges to a solution that minimizes the number of mismatched galaxies in each tomographic redshift bin and thus improves the compactness of their corresponding redshift distribution. This method is demonstrated on the synthetic Legacy Survey of Space and Time cosmoDC2 catalogue. We find a significant decrease in the fraction of catastrophic outliers in the redshift distribution in all tomographic bins, most notably in the highest redshift bin with a decrease in the outlier fraction from 57 percent to 16 percent.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Superfluid transition temperature and fluctuation theory of spin-orbit- and Rabi-coupled fermions with tunable interactions

Here, we obtain the superfluid transition temperature of equal Rashba-Dresselhaus spin-orbit- and Rabi-coupled Fermi superfluids, from the Bardeen-Cooper-Schrieffer (BCS) to Bose-Einstein condensate (BEC) regimes in three dimensions for tunable s-wave interactions. In the presence of Rabi coupling, we find that spin-orbit coupling enhances (reduces) the critical temperature in the BEC (BCS) limit. For fixed interactions, we show that spin-orbit coupling can convert a first-order (discontinuous) phase transition into a second-order (continuous) phase transition, as a function of Rabi coupling. We derive the Ginzburg-Landau free energy to sixth power in the superfluid order parameter to describe both continuous and discontinuous phase transitions as a function of spin-orbit and Rabi couplings. Lastly, we develop a time-dependent Ginzburg-Landau fluctuation theory for an arbitrary mixture of Rashba and Dresselhaus spin-orbit couplings at any interaction strength.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

High-Energy Coherent X-Ray Dffraction Microscopy of Polycrystal Grains: First Steps Towards a Multi-Scale Approach

Here, we present proof-of-concept imaging measurements of a polycrystalline material that integrate the elements of conventional high-energy x-ray diffraction microscopy with coherent diffraction-imaging techniques, and that can enable in situ strain-sensitive imaging of lattice structure in ensembles of deeply embedded crystals over five decades of length scale upon full realization. We demonstrate that the combination of these two characterization methods enables a more complete picture of the crystal-lattice strain than either method is capable of providing individually. Such complementary imaging capabilities are critical to addressing questions in a variety of research areas such as materials science and engineering, chemistry, and solid-state physics. Towards this eventual goal, the following key aspects are demonstrated: (1) high-energy Bragg coherent diffraction imaging (HE BCDI) of submicron-scale crystallites at 52 keV at current third-generation synchrotron light sources, (2) HE BCDI performed in conjunction with far-field high-energy diffraction microscopy (FF HEDM) on the grains of a polycrystalline sample in a smoothly integrated manner, and (3) the orientation information of an ensemble of grains obtained via FF HEDM used to perform complementary HE BCDI on multiple Bragg reflections of a single targeted grain. The imaged structures are seen to be 477 ± 50 nm or smaller in size, with an estimated strain resolution of 2.5 x 10 -4 . These steps lay the foundation for integration of HE BCDI, which typically provides a spatial resolution tens of nanometers, into a broad suite of well-established HEDM methods, extending HEDM beyond the few-micrometer resolution bound and into the nanoscale, and positioning the approach to take full advantage of the orders-of-magnitude improvement of x-ray coherence expected at fourth-generation light sources presently being built and commissioned worldwide.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Pressure-induced suppression of ferromagnetism in the itinerant ferromagnet LaCrSb 3

We have performed an extensive pressure-dependent structural, spectroscopic, and electrical transport study of LaCrSb 3 . The ferromagnetic phase (TC=120 K at p = 0 GPa) is fully suppressed by p = 26.5 GPa and the Cr moment decreases steadily with increasing pressure. The unit-cell volume decreases smoothly up to p = 55 GPa. We find that the bulk modulus and suppression of the magnetism are in good agreement with theoretical predictions, but the Cr moment decreases smoothly with pressure, in contrast to steplike drops predicted by theory. The ferromagnetic ordering temperature appears to be driven by the Cr moment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Image charge interaction correction in charged-defect calculations

Charged-defect calculation using a periodic supercell is a significant class of problems in solid state physics. However, the finite supercell size induces an undesirable long-range image charge Coulomb interaction. Although a variety of methods have been proposed to eliminate such image Coulomb interaction, most of the previous schemes are based on a rough approximation of the defect charge screening. In this work, we present a rigorous derivation of the image charge interaction with a defect screening model where the use of a bulk macroscopic dielectric constant can be avoided. Here, we have verified this approach in comparison with a widely used approach for 12 different defects. Our correction scheme offers a much faster convergence concerning the supercell size for cases with considerable image charge interactions. In those cases, we also found that the nonlinear dielectric screening might play an important role. Our proposed defect screening model will also shed new light on understanding the defect screening properties and can be applied to other defect systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Point defects and doping in wurtzite LaN

Wurtzite LaN (wz-LaN) is a semiconducting nitride that has piezoelectric and ferroelectric properties, making it promising for applications in electronics, either as a binary compound or in alloys such as LaAlN. The prospects for wz-LaN in devices are influenced by the properties of point defects and impurities; here, we use first-principles density functional theory with a hybrid functional to calculate their formation energies, as well as their atomic and electronic structures. Among native point defects, we find that nitrogen-related defects, both vacancies ($V^+_N$) and interstitials ($N^-_i$), are energetically most favorable under most relevant chemical potentials and positions of the Fermi level; $V^0_N$ may additionally be observed under N-poor conditions, and $N^0_i$ may be prominent under N-rich conditions. We also investigate the incorporation of oxygen and hydrogen, which will likely be present as unintentional impurities. We find that the $O^+_N$ substitutional species readily forms, but oxygen will not lead to n-type conductivity due to formation of DX centers and compensation by interstitial defects. Similarly, substitutional HN and interstitial H i can compensate both p- and n-type dopants. Our results provide detailed, microscopic guidance for the development of electronic devices based on wz-LaN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effects of screening on the optical absorption in graphene and in metallic monolayers

Screening is one of the fundamental concepts in solid-state physics. It has a great impact on the electronic properties of graphene, where huge mobilities were observed in spite of the large concentration of charged impurities. While static screening has successfully explained dc mobilities, screening properties can be significantly changed at infrared or optical frequencies. We discuss the influence of dynamical screening on the optical absorption of graphene and other two-dimensional electron systems such as metallic monolayers. This research is motivated by recent experimental results that pointed out that graphene plasmon linewidths and optical scattering rates can be much larger than scattering rates determined by dc mobilities. Specifically, we discuss a process in which a photon incident on a graphene plane can excite a plasmon by scattering from an impurity, or a surface optical phonon of the substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides

Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires knowledge about their atomic configuration. In particular, the C content is often observed to substantially deviate from the ideal stoichiometric composition. In this work, we focus on Fe-Mn-A1-C steels, for which we determined the composition of the nanosized κ carbides (Fe,Mn) 3 AlC by atom probe tomography in comparison to larger precipitates located in grain boundaries. Combining density functional theory with thermodynamic concepts, we first determine the critical temperatures for the presence of chemical and magnetic disorder in these carbides. Second, the experimentally observed reduction of the C content is explained as a compromise between the gain in chemical energy during partitioning and the elastic strains emerging in coherent microstructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Nonicosahedral boron allotrope synthesized at high pressure and high temperature

Theoretical predictions of pressure-induced phase transformations often become long-standing enigmas because of limitations of contemporary available experimental possibilities. Hitherto the existence of a nonicosahedral boron allotrope has been one of them. Here we report on a nonicosahedral boron allotrope, which we denoted as ζ -B, with the orthorhombic α-Ga-type structure (space group Cmce) synthesized in a diamond-anvil cell at extreme high-pressure high-temperature conditions (115 GPa and 2100 K). The structure of ζ -B was solved using single-crystal synchrotron x-ray diffraction and its compressional behavior was studied in the range of very high pressures (115–135 GPa). Here,experimental validation of theoretical predictions reveals the degree of our up-to-date comprehension of condensed matter and promotes further development of solid-state physics and chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Impact of the charge density wave state in the electrodynamic response of ZrTe 3 - x Se x : Optical evidence for a pseudogap phase

The emergence of superconductivity upon progressively suppressing the long-range, charge-density-wave (CDW) order characterizes the phase diagram of several materials of interest in the on-going solid-state physics research. Se-doped ZrTe 3 compounds provide the most recent, suitable arena in order to investigate the interplay of otherwise competing orders in layeredlike two-dimensional systems. We present an optical study of the CDW state in ZrTe 3-x Se x at selected Se dopings, based on the measurement of the reflectivity from the far-infrared up to the ultraviolet, as a function of temperature. We particularly focus our attention to the redistribution of the spectral weight, which images the impact of the CDW state within the optical conductivity across the phase diagram of the title compounds. The electrodynamic response is consistent with a scenario based on a long-range CDW condensate at low Se doping. Upon increasing the Se content, this then gives way to local, short-range order CDW segments. Thus, our spectral weight analysis reveals the presence of a pseudogap phase, as fingerprint of the CDW precursor effects and thus shaping the charge dynamics of the title compounds in their normal state, preceding the onset of superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Hamiltonians and order parameters for crystals of orientable molecules

Many modern functional materials exhibit microscopic degrees of freedom that are difficult to describe mathematically or do not conform to conventional models in solid state physics. In this paper, we consider crystals containing orientable molecular species, which encompass the class of promising photovoltaic materials CH 3 NH 3 PbX 3 . Abstracting these materials as crystals of orientable rigid rotors, we develop an effective Hamiltonian that expresses the crystal potential energy in terms of collective orientations of interacting rigid rotors. The approach is motivated by the cluster expansion framework from alloy theory and is appropriate for describing both chiral and achiral molecules. This framework utilizes a quaternion parametrization of molecular orientation and makes full use of the symmetry both of the rotors and of the crystal in order to constrain the functional form of the final Hamiltonian expression. The resulting Hamiltonian is compact, systematically improvable, and is suitable for Monte Carlo or molecular dynamics simulation. We apply this formalism to CH 3 NH 3 PbI 3 and report symmetry-adapted basis functions that can be used to construct order parameters or Hamiltonians that describe orientational correlation of methylammonium ions in hybrid organic-inorganic halide perovskite materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Tensor-decomposition techniques for ab initio nuclear structure calculations: From chiral nuclear potentials to ground-state energies

The computational resources needed to generate the ab initio solution of the nuclear many-body problem for increasing mass number and/or accuracy necessitates innovative developments to improve upon (i) the storage of many-body operators and (ii) the scaling of many-body methods used to evaluate nuclear observables. The storing and efficient handling of many-body operators with high particle ranks is currently one of the major bottlenecks limiting the applicability range of ab initio studies with respect to mass number and accuracy. Recently, the application of tensor decomposition techniques to many-body tensors has proven highly beneficial to reduce the computational cost of ab initio calculations in quantum chemistry and solid-state physics. The impact of applying state-of-the-art tensor factorization techniques to modern nuclear Hamiltonians derived from chiral effective field theory is investigated. Subsequently, the error induced by the tensor decomposition of the input Hamiltonian on ground-state energies of closed-shell nuclei calculated via second-order many-body perturbation theory is benchmarked. The first proof-of-principles application of tensor-decomposition techniques to the nuclear Hamiltonian is performed. Two different tensor formats are investigated by systematically benchmarking the approximation error on matrix elements stored in various bases of interest. The analysis is achieved while including normal-ordered three-nucleon interactions that are nowadays used as input to the most advanced ab initio calculations in medium-mass nuclei. With the aid of the factorized Hamiltonian, the second-order perturbative correction to ground-state energies is decomposed and the scaling properties of the underlying tensor network are discussed. The employed tensor formats are found to lead to an efficient data compression of two-body matrix elements of the nuclear Hamiltonian. In particular, the sophisticated tensor hypercontraction scheme yields low tensor ranks with respect to both harmonic-oscillator and Hartree-Fock single-particle bases. It is found that the tensor rank depends on the two-body total angular momentum J for which one performs the decomposition, which is itself directly related to the sparsity of the corresponding tensor. Furthermore, including normal-ordered two-body contributions originating from three-body interactions does not compromise the efficient data compression. Ultimately, the use of factorized matrix elements authorizes controlled approximations of the exact second-order ground-state energy corrections. In particular, a small enough error is obtained from low-rank factorizations in He4,O16, and Ca40. It is presently demonstrated that tensor-decomposition techniques can be efficiently applied to systematically approximate the nuclear many-body Hamiltonian in terms of lower-rank tensors. Beyond the input Hamiltonian, tensor-decomposition techniques can be envisioned to scale down the cost of state-of-the-art nonperturbative many-body methods in order to extend ab initio studies to (i) higher precisions, (ii) larger masses, and (iii) nuclei of doubly open-shell character.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Graph theory data for topological quantum chemistry

Topological phases of noninteracting particles are distinguished by the global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses only on properties that are local (at high-symmetry points, lines, and planes) in the Brillouin zone. To bridge this gap, we have previously [Bradlyn et al., Nature (London) 547, 298 (2017)] mapped the problem of constructing global band structures out of local data to a graph construction problem. In this paper, we provide the explicit data and formulate the necessary algorithms to produce all topologically distinct graphs. Furthermore, we show how to apply these algorithms to certain “elementary” band structures highlighted in the aforementioned reference, and thus we identified and tabulated all orbital types and lattices that can give rise to topologically disconnected band structures. Finally, we show how to use the newly developed bandrep program on the Bilbao Crystallographic Server to access the results of our computation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Unpaired Majorana modes in Josephson-Junction Arrays with gapless bulk excitations

In this study, the search for Majorana bound states in solid-state physics has been limited to materials that display a gap in their bulk spectrum. We show that such unpaired states appear in certain quasi-one-dimensional Josephson-junction arrays with gapless bulk excitations. The bulk modes mediate a coupling between Majorana bound states via the Ruderman-Kittel-Yosida-Kasuya mechanism. As a consequence, the lowest energy doublet acquires a finite energy difference. For a realistic set of parameters this energy splitting remains much smaller than the energy of the bulk eigenstates even for short chains of length L~10.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Topological Singularity Induced Chiral Kohn Anomaly in a Weyl Semimetal

The electron-phonon interaction (EPI) is instrumental in a wide variety of phenomena in solid-state physics, such as electrical resistivity in metals, carrier mobility, optical transition, and polaron effects in semiconductors, lifetime of hot carriers, transition temperature in BCS superconductors, and even spin relaxation in diamond nitrogen-vacancy centers for quantum information processing. However, due to the weak EPI strength, most phenomena have focused on electronic properties rather than on phonon properties. One prominent exception is the Kohn anomaly, where phonon softening can emerge when the phonon wave vector nests the Fermi surface of metals. In this paper, we report a new class of Kohn anomaly in a topological Weyl semimetal (WSM), predicted by field-theoretical calculations, and experimentally observed through inelastic x-ray and neutron scattering on WSM tantalum phosphide. Compared to the conventional Kohn anomaly, the Fermi surface in a WSM exhibits multiple topological singularities of Weyl nodes, leading to a distinct nesting condition with chiral selection, a power-law divergence, and non-negligible dynamical effects. Our work brings the concept of the Kohn anomaly into WSMs and sheds light on elucidating the EPI mechanism in emergent topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Composite Fermi Liquid at Zero Magnetic Field in Twisted MoTe 2

Here, the pursuit of exotic phases of matter outside of the extreme conditions of a quantizing magnetic field is a long-standing quest of solid state physics. Recent experiments have observed spontaneous valley polarization and fractional Chern insulators in zero magnetic field in twisted bilayers of MoTe 2 , at partial filling of the topological valence band (ν =-2/3 and -3/5). We study the topological valence band at half filling, using exact diagonalization and density matrix renormalization group calculations. We discover a composite Fermi liquid (CFL) phase even at zero magnetic field that covers a large portion of the phase diagram near twist angle ~3.6°. The CFL is a non-Fermi liquid phase with metallic behavior despite the absence of Landau quasiparticles. We discuss experimental implications including the competition between the CFL and a Fermi liquid, which can be tuned with a displacement field. The topological valence band has excellent quantum geometry over a wide range of twist angles and a small bandwidth that is, remarkably, reduced by interactions. These key properties stabilize the exotic zero field quantum Hall phases. Finally, we present an optical signature involving “extinguished” optical responses that detects Chern bands with ideal quantum geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗