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DOE OSTI2022

First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the phonon spectrum with strong anharmonic broadening. On top of the conventional first-order self-consistent phonon (SC1) dynamical matrix, the proposed method incorporates frequency renormalization effects by the bubble self-energy within the QP approximation. We apply the developed methodology to the strongly anharmonic α-CsPbBr 3 that displays phonon instability within the harmonic approximation in the whole Brillouin zone. While the SC1 theory significantly underestimates the cubic-to-tetragonal phase transition temperature (T c ) by more than 50%, we show that our approach yields T c = 404–423 K, in excellent agreement with the experimental value of 403 K. Furthermore, we also demonstrate that an accurate determination of QP peaks is paramount for quantitative prediction and elucidation of phonon linewidth.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Unveiling the ambipolar carrier transport property of SnO 2–X for multiple-functional interlayers in perovskite solar cells

Tin oxides are the most promising electron transport layers in perovskite solar cells. An ambipolar carrier transport property has been recently demonstrated which enables a simple interconnection structure for all-perovskite tandem solar cells. However, the underlying mechanism for its ambipolar behavior is unclear which cannot be explained by the intrinsic defects in SnO 2-x . Here by using density functional theory calculations, we unveil the origin of the ambipolar carrier transport of non-stoichiometry SnO 2-x with a structure of SnO embedded in SnO 2 matrix. The hybridization of O 2p and Sn 5s orbitals of SnO introduces mid-gap states in the bandgap of SnO 2 , enabling hole transport property for SnO 2-x when x is > 0.2. Increasing the percentage of SnO in SnO 2-x significantly enhances the hole transport capability of SnO 2-x due to the enlarged Sn-O-Sn angles that increases orbital overlapping between O and Sn atoms, thus providing strategies for the further tuning of the carrier transport properties of SnO 2-x by compositional and structural designs.

14 SOLAR ENERGY↗

DOE OSTI2021

Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI 3 described by first-principles based tight-binding model

Halide perovskites are strongly influenced by large amplitude anharmonic lattice fluctuations at room temperature. We develop a tight binding model for dynamically disordered MAPbI$_3$ based on density functional theory (DFT) calculations to calculate electronic structure for finite temperature crystal structures at the length scale of thermal disorder and carrier localization. The model predicts individual Hamiltonian matrix elements and band structures with high accuracy, owing to the inclusion of additional matrix elements and descriptors for non-Coulombic interactions. We apply this model to electronic structure at length and time scales inaccessible to first principles methods, finding an increase in band gap, carrier mass, and the sub-picosecond fluctuations in these quantities with increasing temperature as well as the onset of carrier localization in large supercells induced by thermal disorder at 300 K. Finally, we identify the length scale $L^*= 5$ nm as the onset of localization in the electronic structure, associated with associated with decreasing band edge fluctuations, increasing carrier mass, and Rashba splitting approaching zero.

36 MATERIALS SCIENCE↗

DOE OSTI2022

On the novel 3-D neutron transport kinetic tRAPID algorithm and its validation

The Real-time Analysis for Particle-transport and In-situ Detection (RAPID) Code System, based on the Multi-stage Response-function Transport (MRT) methodology, allows for real-time simulation of nuclear systems based on 3-D continuous-energy particle transport. RAPID's steady-state (criticality) neutron transport algorithm is based on the Fission Matrix (FM) method, and has been extensively verified and validated against computational benchmarks and experiments. This paper introduces the novel 3-D time-dependent transport algorithm that has been implemented into the code, tRAPID, and its validation using the JSI TRIGA Mark-II reactor. tRAPID accurately and efficiently calculates neutron kinetics parameters (such as β{sub eff}, l{sub eff} , Λ, α{sub Rossi}) and 3-D time-dependent neutron fission source distribution and neutron importances for both prompt and delayed neutrons. tRAPID is used to simulate a rod insertion experiment performed at the JSI TRIGA Mark-II reactor, during which signals from four fission chambers at four different locations in the core were collected. The results demonstrate how tRAPID is capable of calculating detailed and accurate results with only a minimal use computational resources and time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Rearrangement collision theory of phonon-driven exciton dissociation

Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications. Dyson's S-matrix formalism provides a framework for computing scattering rates between quasiparticle states derived from the same underlying Hamiltonian, often reducing to familiar Fermi's “golden rule” like expressions at first order. By presenting a rigorous formalism for multichannel scattering, we extend this approach to describe scattering between composite quasiparticles and, in particular, the process of exciton dissociation mediated by the electron-phonon interaction. Subsequently, we derive rigorous expressions for the exciton dissociation rate, a key quantity of interest in optoelectronic materials, which enforce correct energy conservation and may be readily used in ab initio calculations. We apply our formalism to a three-dimensional model system to compare temperature-dependent exciton rates obtained for different scattering channels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Status of Lattice QCD Calculations of One and Two-Nucleon Matrix Elements

Lattice QCD calculations of basic hadronic quantities are now often performed with systematic control over the physical pion mass, continuum and infinite volume limits. This progress signals a new era in which lattice QCD will be used to compute basic properties of hadrons, nucleons and light nuclei directly from the Standard Model (SM). In particular, we will be able to use lattice QCD, combined with Effective Field Theory, to make quantitative statements about the interaction of SM matter and potential beyond the SM physics ranging from direct dark matter detection to permanent electric dipole moments. I will briefly review the status and challenges of lattice QCD calculations of select one- and two-nucleon matrix elements. These calculations are significantly more challenging than the basic quantities computed with all systematics controlled, but substantial progress is being made.

Walker-Loud, Andre↗

DOE OSTI2020

Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems

We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. Furthermore, the resulting canonical thermal state obeys an imaginary-time evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power (AGP) wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the hydrogen molecule in a minimal basis and the six-site Hubbard model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

The three-pion K -matrix at NLO in ChPT

The three-particle K-matrix, Κ df,3 , is a scheme-dependent quantity that parametrizes short-range three-particle interactions in the relativistic-field-theory three-particle finite-volume formalism. In this work, we compute its value for systems of three pions in all isospin channels through next-to-leading order in Chiral Perturbation Theory, generalizing previous work done at maximum isospin. We obtain analytic expressions through quadratic order (or cubic order, in the case of zero isospin) in the expansion about the three-pion threshold.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

The isospin-3 three-particle K -matrix at NLO in ChPT

The three-particle K-matrix, K df,3 , is a scheme-dependent quantity that parametrizes short-range three-particle interactions in the relativistic-field-theory three-particle finite-volume formalism. In this work, we compute its value for systems of three pions at maximal isospin through next-to-leading order (NLO) in Chiral Perturbation Theory (ChPT). We compare the values to existing lattice QCD results and find that the agreement between lattice QCD data and ChPT in the first two coefficients of the threshold expansion of K df,3 is significantly improved with respect to leading order once NLO effects are incorporated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

First-principles insights into chromium-induced oxide phases in NiO

The high-temperature oxidation of Ni–Cr alloys leads to complex oxide scales comprising Ni(Cr)O solid solutions, NiCr 2 O 4 spinel, and Cr 2 O 3 corundum within the NiO matrix. Understanding the atomic-scale mechanisms of Cr segregation and precipitate formation is crucial for enhancing oxidation resistance. Here, we employ density functional theory calculations to investigate Cr behavior on NiO(100), (110), and (111) surfaces and in the bulk. Our results reveal that isolated Cr atoms preferentially segregate to the surfaces, stabilizing Ni(Cr)O solid solutions via strong Cr–O bonding, whereas Cr pairs and clusters favor subsurface migration and bulk aggregation, promoting nucleation of NiCr 2 O 4 and Cr 2 O 3 phases. These findings elucidate a size-dependent segregation mechanism linking Cr coordination environments to oxide phase evolution. This atomic-scale insight informs strategies to tailor oxide microstructures and enhance the high-temperature oxidation resistance of Ni–Cr alloys.

Chromium Segregation↗

DOE OSTI2022

Skyrmion superconductivity: DMRG evidence for a topological route to superconductivity

It was recently suggested that the topology of magic-angle twisted bilayer graphene's (MATBG) flat bands could provide a novel mechanism for superconductivity distinct from both weakly coupled BCS theory and the d-wave phenomenology of the high-T c cuprates. In this work, we examine this possibility using a density matrix renormalization group (DMRG) study of a model which captures the essential features of MATBG's symmetry and topology. Here, using large-scale cylinder-DMRG calculations to obtain the ground state and its excitations as a function of the electron doping, we find clear evidence for superconductivity driven by the binding of electrons into charge-2e skyrmions. Remarkably, this binding is observed even in the regime where the unscreened Coulomb repulsion is by far the largest energy scale, demonstrating the robustness of this topological, all-electronic pairing mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1973

Redistribution of resonance radiation. II - The effect of magnetic fields.

Previously obtained results for scattering of radiation in the presence of collisions are restated in a density matrix formalism which employs an irreducible-tensor description of the radiation field. This formalism is particularly useful for problems associated with radiative transfer theory. The redistribution is then extended to include the effect of a weak magnetic field. By averaging over a finite bandwidth which is on the order of the Doppler width, simplified expressions of physical significance for the scattering in the Doppler core and the Lorentz wings are obtained. Expressions are also obtained for the corresponding source function of radiative transfer theory.

Omont, A.↗

NASA NTRS1977

Extending radiative transfer models by use of Bayes rule

This paper presents a procedure that extends some existing radiative transfer modeling techniques to problems in atmospheric science where curvature and layering of the medium and dynamic range and angular resolution of the signal are important. Example problems include twilight and limb scan simulations. Techniques that are extended include successive orders of scattering, matrix operator, doubling, Gauss-Seidel iteration, discrete ordinates and spherical harmonics. The procedure for extending them is based on Bayes' rule from probability theory.

Whitney, C.↗

NASA NTRS1985

Vibration analysis of rotating turbomachinery blades by an improved finite difference method

The problem of calculating the natural frequencies and mode shapes of rotating blades is solved by an improved finite difference procedure based on second-order central differences. Lead-lag, flapping and coupled bending-torsional vibration cases of untwisted blades are considered. Results obtained by using the present improved theory have been observed to be close lower bound solutions. The convergence has been found to be rapid in comparison with the classical first-order finite difference method. While the computational space and time required by the present approach is observed to be almost the same as that required by the first-order theory for a given mesh size, accuracies of practical interest can be obtained by using the improved finite difference procedure with a relatively smaller matrix size, in contrast to the classical finite difference procedure which requires either a larger matrix or an extrapolation procedure for improvement in accuracy.

Subrahmanyam, K. B.↗

NASA NTRS1986

Microwave remote sensing: Active and passive. Volume 3 - From theory to applications

Aspects of volume scattering and emission theory are discussed, taking into account a weakly scattering medium, the Born approximation, first-order renormalization, the radiative transfer method, and the matrix-doubling method. Other topics explored are related to scatterometers and probing systems, the passive microwave sensing of the atmosphere, the passive microwave sensing of the ocean, the passive microwave sensing of land, the active microwave sensing of land, and radar remote sensing applications. Attention is given to inversion techniques, atmospheric attenuation and emission, a temperature profile retrieval from ground-based observations, mapping rainfall rates, the apparent temperature of the sea, the emission behavior of bare soil surfaces, the emission behavior of vegetation canopies, the emission behavior of snow, wind-vector radar scatterometry, radar measurements of sea ice, and the back-scattering behavior of cultural vegetation canopies.

Ulaby, F. T.↗

NASA NTRS1987

A new method to real-normalize measured complex modes

A time domain subspace iteration technique is presented to compute a set of normal modes from the measured complex modes. By using the proposed method, a large number of physical coordinates are reduced to a smaller number of model or principal coordinates. Subspace free decay time responses are computed using properly scaled complex modal vectors. Companion matrix for the general case of nonproportional damping is then derived in the selected vector subspace. Subspace normal modes are obtained through eigenvalue solution of the (M sub N) sup -1 (K sub N) matrix and transformed back to the physical coordinates to get a set of normal modes. A numerical example is presented to demonstrate the outlined theory.

Wei, Max L.↗

NASA NTRS1991

Influence of gravity on the microstructure of the MnBi/Bi eutectic

Directional solidification of MnBiBi eutectic in space produced MnBi fibers that were significantly finer and closer together than when solidification was carried out on earth under otherwise identical conditions. Use of a strong magnetic field during solidification on earth gave about the same results as solidification in space, indicating that convection is the cause of the difference in microstructure. However, 15 years of theoretical and experimental research have failed to reveal the mechanism for this phenomenon. It has been found that temperature gradient has no effect; the concentration field in front of the freezing interface is not altered sufficiently by buoyancy-driven convection to explain it, even if the MnBi fibers project out in front of the Bi matrix; and the Soret effect is not sufficiently large. On the other hand, vigorous forced convection caused a change in microstructure in agreement with theory.

Rydzewski, J. H.↗

NASA NTRS1992

Radiative transfer theory for polarimetric remote sensing of pine forest

The radiative transfer theory is applied to interpret polarimetric radar backscatter from pine forest with clustered vegetation structures. To take into account the clustered structures with the radiative transfer theory, the scattering function of each cluster is calculated by incorporating the phase interference of scattered fields from each component. Subsequently, the resulting phase matrix is used in the radiative transfer equations to evaluate the polarimetric backscattering coefficients from random medium layers embedded with vegetation clusters. Upon including the multi-scale structures, namely, trunks, primary and secondary branches, as well as needles, we interpret and simulate the polarimetric radar responses from pine forest for different frequencies and looking angles. The preliminary results are shown to be in good agreement with the measured backscattering coefficients at the Landes maritime pine forest during the MAESTRO-1 experiment.

Hsu, C. C.↗