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DOE OSTI2021

Engineering local strain for single-atom nuclear acoustic resonance in silicon

Mechanical strain plays a key role in the physics and operation of nanoscale semiconductor systems, including quantum dots and single-dopant devices. In this report we describe the design of a nanoelectronic device, where a single nuclear spin is coherently controlled via nuclear acoustic resonance (NAR) through the local application of dynamical strain. The strain drives spin transitions by modulating the nuclear quadrupole interaction. We adopt an AlN piezoelectric actuator compatible with standard silicon metal–oxide–semiconductor processing and optimize the device layout to maximize the NAR drive. We predict NAR Rabi frequencies of order 200 Hz for a single 123Sb nucleus in a wide region of the device. Spin transitions driven directly by electric fields are suppressed in the center of the device, allowing the observation of pure NAR. Using electric field gradient-elastic tensors calculated by the density-functional theory, we extend our predictions to other high-spin group-V donors in silicon and to the isoelectronic 73Ge atom.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2012

PHYSICAL CONDITIONS IN MOLECULAR CLOUDS IN THE ARM AND INTERARM REGIONS OF M51

We report systematic variations in the emission line ratio of the CO J 2-1 and J = 1-0 transitions (R{sub 2-1/1-0}) in the grand-design spiral galaxy M51. The R{sub 2-1/1-0} ratio shows clear evidence for the evolution of molecular gas from the upstream interarm regions into the spiral arms and back into the downstream interarm regions. In the interarm regions, R{sub 2-1/1-0} is typically <0.7 (and often 0.4-0.6); this is similar to the ratios observed in Galactic giant molecular clouds (GMCs) with low far-infrared luminosities. However, the ratio rises to >0.7 (often 0.8-1.0) in the spiral arms, particularly at the leading (downstream) edge of the molecular arms. These trends are similar to those seen in Galactic GMCs with OB star formation (presumably in the Galactic spiral arms). R{sub 2-1/1-0} is also high, {approx}0.8-1.0, in the central region of M51. Analysis of the molecular excitation using a Large Velocity Gradient radiative transfer calculation provides insight into the changes in the physical conditions of molecular gas between the arm and interarm regions: cold and low-density gas ({approx}< 10 K, {approx}< 300 cm{sup -3}) is required for the interarm GMCs, but this gas must become warmer and/or denser in the more active star-forming spiral arms. The ratio R{sub 2-1/1-0} is higher in areas of high 24 {mu}m dust surface brightness (which is an approximate tracer of star formation rate surface density) and high CO(1-0) integrated intensity (i.e., a well-calibrated tracer of total molecular gas surface density). The systematic enhancement of the CO(2-1) line relative to CO(1-0) in luminous star-forming regions suggests that some caution is needed when using CO(2-1) as a tracer of bulk molecular gas mass, especially when galactic structures are resolved.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Anomalous magnetothermoelectric behavior in massive Dirac materials

Extensive studies of electron transport in Dirac materials have shown positive magnetoresistance (MR) and positive magnetothermopower (MTP) in a magnetic field perpendicular to the excitation current or thermal gradient. In contrast, measurements of electron transport often show a negative longitudinal MR and negative MTP for a magnetic field oriented along the excitation current or thermal gradient; this is attributed to the chiral anomaly in Dirac materials. In this paper, we report a very different magnetothermoelectric transport behavior in the massive Dirac material ZrTe5. Although thin flakes show a commonly observed positive MR in a perpendicular magnetic field, distinct from other Dirac materials, we observe a sharp negative MTP. In a parallel magnetic field, we still observe a negative longitudinal MR, however, a remarkable positive MTP is observed for the fields parallel to the thermal gradients. Our theoretical calculations suggest that this anomalous magnetothermoelectric behavior can be attributed to the screened Coulomb scattering. This work demonstrates the significance of impurity scattering in the electron transport of topological materials and provides deep insight into the magnetotransport phenomena in Dirac materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Nuclear magnetic resonance investigation of the heavy fermion system Ce 2 CoAl 7 Ge 4

We present here nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements performed on single crystalline ${\mathrm{Ce}}_{2}{\mathrm{CoAl}}_{7}{\mathrm{Ge}}_{4}$, a member of a recently discovered family of heavy fermion materials ${\mathrm{Ce}}_{2}M{\mathrm{Al}}_{7}{\mathrm{Ge}}_{4}$ ($M=\mathrm{Co}$, Ir, Ni, or Pd). Previous measurements indicated a strong Kondo interaction as well as magnetic order below ${T}_{M}=1.8\mathrm{K}$. Our NMR spectral measurements show that the Knight shift $K$ is proportional to the bulk magnetic susceptibility ${\chi}$ at high temperatures. A clear Knight shift anomaly ($K\neg{}{\propto}{\chi}$) is observed at coherence temperatures ${T}^{*}{\sim}17.5\mathrm{K}$ for ${H}_{0}{\parallel}\stackrel{\hat{}{}{}}{c}$ and 10 K for ${H}_{0}{\parallel}\stackrel{\hat{}{}{}}{a}$ at the $^{59}\mathrm{Co}$ site, and ${T}^{*}{\sim}12.5\mathrm{K}$ at the $^{27}\mathrm{Al}$(3) site for ${H}_{0}{\parallel}\stackrel{\hat{}{}{}}{a}$ characteristic of the heavy fermion nature of this compound. At high temperatures, the $^{59}\mathrm{Co}$ NMR spin-lattice relaxation rate ${T}_{1}^{{-}1}$ is dominated by spin fluctuations of the $4f$ local moments with a weak metallic background. The spin fluctuations probed by $^{59}\mathrm{Co}$ NMR are anisotropic and larger in the basal plane than in the $c$ direction. Furthermore, we find ${({T}_{1}TK)}^{{-}1}{\propto}{T}^{{-}1/2}$ at the $^{59}\mathrm{Co}$ site as expected for a Kondo system for $T>{T}^{*}$ and $T>{T}_{K}$. $^{59}\mathrm{Co}$ NQR ${T}_{1}^{{-}1}$ measurements at low temperatures indicate slowing down of spin fluctuations above the magnetic ordering temperature ${T}_{M}{\sim}1.8\mathrm{K}$. A weak ferromagnetic character of fluctuations around $\mathbf{q}=0$ is evidenced by an increase of ${\chi}T$ versus $T$ above the magnetic ordering temperature. We also find good agreement between the observed and calculated electric field gradients at all observed sites.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Understanding the fundamental driver of semiconductor radiation tolerance with experiment and theory

Space is the operating environment of a multitude of systems that our society is heavily reliant on today, however, maintaining operability there necessitates special consideration of the electronic systems' tolerance of space radiation. Electronic systems are critically dependent on the electronic properties of their semiconductor components, which are modified by space radiation with an adverse impact on the space system performance. What innate property allows some semiconductors to sustain little damage while others accumulate defects rapidly with dose is poorly understood, which limits the extent to which radiation tolerance can be implemented as a design criterion. Here, to gain insight into what properties are drivers of semiconductor radiation tolerance, the first step is to generate a dataset of the relative radiation tolerance of a broad sampling of semiconductors. To accomplish this, Rutherford backscatter channeling experiments are used to compare the displaced lattice atom buildup in InAs, InP, GaP, GaN, ZnO, MgO, and Si as a function of stepwise alpha particle dose. With this experimental information on radiation-induced incorporation of interstitial defects in hand, hybrid density functional theory electron densities (and their derived quantities) are calculated and their gradient and Laplacian are evaluated to obtain key fundamental information about the interactions in each material. It is shown that simple, undifferentiated values (which are typically used to describe bond strength) are insufficient to predict radiation tolerance. Instead, the curvature of the electron density at bond critical points provides a measure of radiation tolerance consistent with the experimental results obtained. This curvature and associated forces surrounding bond critical points have the potential to disfavor the localization of displaced lattice atoms at these points, favoring their diffusion toward perfect lattice positions. With this criterion to predict radiation tolerance, simple density functional theory simulations can be conducted on potential new materials to gain insight into how they may operate in demanding high radiation environments.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Studies on Ca2+-Doped CeBr3 Scintillating Materials

Despite the outstanding scintillation performance characteristics of cerium tribromide (CeBr3) and cerium-activated lanthanum tribromide (LaBr3:Ce), their commercial availability and application is limited due to the difficulties of growing large, crack-free single crystals from these fragile materials. The objective of this investigation was to employ aliovalent doping to increase crystal strength while maintaining the optical properties of the crystal. One divalent dopant (Ca2+) was investigated as a dopant to strengthen CeBr3 without negatively impacting scintillation performance. Ingots containing nominal concentrations of 1.9% of the Ca2+ dopant were grown. Preliminary scintillation measurements are presented for this aliovalently doped scintillator. Ca2+-doped CeBr3 exhibited little or no change in the peak fluorescence emission for 371 nm optical excitation for CeBr3. The structural, electronic, and optical properties of CeBr3 crystals were investigated using the density functional theory within generalized gradient approximation. The calculated lattice parameters are in good agreement with the experimental data. The energy band structures and density of states were obtained. The optical properties of CeBr3, including the dielectric function, were calculated.

aliovalent substitution↗

DOE OSTI2016

Noise suppression for dual-energy CT via penalized weighted least-square optimization with similarity-based regularization

Purpose: Dual-energy CT (DECT) expands applications of CT imaging in its capability to decompose CT images into material images. However, decomposition via direct matrix inversion leads to large noise amplification and limits quantitative use of DECT. Their group has previously developed a noise suppression algorithm via penalized weighted least-square optimization with edge-preservation regularization (PWLS-EPR). In this paper, the authors improve method performance using the same framework of penalized weighted least-square optimization but with similarity-based regularization (PWLS-SBR), which substantially enhances the quality of decomposed images by retaining a more uniform noise power spectrum (NPS). Methods: The design of PWLS-SBR is based on the fact that averaging pixels of similar materials gives a low-noise image. For each pixel, the authors calculate the similarity to other pixels in its neighborhood by comparing CT values. Using an empirical Gaussian model, the authors assign high/low similarity value to one neighboring pixel if its CT value is close/far to the CT value of the pixel of interest. These similarity values are organized in matrix form, such that multiplication of the similarity matrix to the image vector reduces image noise. The similarity matrices are calculated on both high- and low-energy CT images and averaged. In PWLS-SBR, the authors include a regularization term to minimize the L-2 norm of the difference between the images without and with noise suppression via similarity matrix multiplication. By using all pixel information of the initial CT images rather than just those lying on or near edges, PWLS-SBR is superior to the previously developed PWLS-EPR, as supported by comparison studies on phantoms and a head-and-neck patient. Results: On the line-pair slice of the Catphan{sup ©}600 phantom, PWLS-SBR outperforms PWLS-EPR and retains spatial resolution of 8 lp/cm, comparable to the original CT images, even at 90% reduction in noise standard deviation (STD). Similar performance on spatial resolution is observed on an anthropomorphic head phantom. In addition, results of PWLS-SBR show substantially improved image quality due to preservation of image NPS. On the Catphan{sup ©}600 phantom, NPS using PWLS-SBR has a correlation of 93% with that via direct matrix inversion, while the correlation drops to −52% for PWLS-EPR. Electron density measurement studies indicate high accuracy of PWLS-SBR. On seven different materials, the measured electron densities calculated from the decomposed material images using PWLS-SBR have a root-mean-square error (RMSE) of 1.20%, while the results of PWLS-EPR have a RMSE of 2.21%. In the study on a head-and-neck patient, PWLS-SBR is shown to reduce noise STD by a factor of 3 on material images with image qualities comparable to CT images, whereas fine structures are lost in the PWLS-EPR result. Additionally, PWLS-SBR better preserves low contrast on the tissue image. Conclusions: The authors propose improvements to the regularization term of an optimization framework which performs iterative image-domain decomposition for DECT with noise suppression. The regularization term avoids calculation of image gradient and is based on pixel similarity. The proposed method not only achieves a high decomposition accuracy, but also improves over the previous algorithm on NPS as well as spatial resolution.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Penrose Well Temperatures

Penrose Well Temperatures Geothermal waters have been encountered in several wells near Penrose in Fremont County, Colorado. Most of the wells were drilled for oil and gas exploration and, in a few cases, production. This ESRI point shapefile utilizes data from 95 wells in and around the Penrose area provided by the Colorado Oil and Gas Conservation Commission (COGCC) database at http://cogcc.state.co.us/ . Temperature data from the database were used to calculate a temperature gradient for each well. This information was then used to estimate temperatures at various depths. Projection: UTM Zone 13 NAD27 Extent: West -105.224871 East -105.027633 North 38.486269 South 38.259507 Originators: Colorado Oil and Gas Conservation Commission (COGCC) Karen Christopherson

15 GEOTHERMAL ENERGY↗

DOE OSTI2018

SECARB Airborne Magnetic and Conductivity Survey

Airborne survey data collected as part of the SECARB project from Cranfield oil site in Franklin, Mississippi. Data includes residual magnetic intensity, calculated vertical magnetic gradient, differential conductivity depth slices, and digital videos of survey flights.

Airborne↗

DOE OSTI2019

Quantum Optimal Control Using High Performance Computing

This feasibility study developed numerical methods for the optimal control problem for realizing logical gates in closed quantum systems, where the evolution of the state vector is governed by the time dependent Schrodinger equation. The number of parameters in the control functions is made independent of the number of time steps by expanding them in terms of B-spline basis functions, with and without carrier waves. We use an interior point gradient-based technique from the IPOPT package to minimize the gate infidelity subject to amplitude constraints on the control functions. The symplectic Stromer-Verlet scheme is used to integrate a real-valued formulation of Schrodinger's equation in time and the gradient of the gate infidelity is obtained by solving the corresponding adjoint equation. This allows all components of the gradient to be calculated at the cost of solving three Schrodinger systems, independently of the number of parameters in the control functions. The correctness of the method is verified and applied to Hamiltonians that model the dynamics of coupled super-conducting qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

TEAM project review, year 1

This note summarizes our research activities within the TEAM project between October 2019 and November 2020, funded by the ASCR Advanced Research in Quantum Computing program. Three research efforts have begun during the review period. The first effort, resulting in the JuQBox software, implemented a novel algorithm for optimal control in closed quantum systems based on symplectic time integration and exact calculations of the gradient of the discretized objective function. In our second effort, resulting in a code called Quandary, we consider the optimal control problem for open quantum systems. Here the evolution of the quantum system is modeled by the Lindblad master equation. In this code, we are considering both the realization of quantum gates as well as the optimal reset problem in which a general mixed quantum state is driven towards its ground state. In our third research effort we have begun the development of computational software for what we call Lindblad learning, i.e. the process of characterizing the equations governing our quantum computing hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Inter-ELM pedestal evolution and the role of edge fluctuations in the C-Mod and DIII-D tokamaks

Edge localized modes (ELMs) lead to a cyclical behaviour of the H-mode pedestal density, temperature and pressure. Substantial evidence exists associating the ELM crash with violation of ideal MHD stability, via current driven kink/peeling modes and/or pressure gradient driven ballooning modes. Recovery from ELM crashes and buildup to the next ELM crash is an active and critical area of edge physics research for ITER projections. In one set of theories, the pedestal pressure profile in H-mode discharges is predicted to be limited by micro-instabilities. One such micro-instability is the kinetic ballooning mode (KBM), which is hypothesized to provide a ‘soft’ limit that regulates the edge transport, thereby restricting the local pressure gradient. In this picture, e.g. in the EPED model, the pedestal width expands slowly until the ideal MHD stability limit is reached. Experiments were recently performed on the C-Mod and DIII-D devices to search for instabilities correlated with the pedestal evolution between ELMs. The results show correlations between the onset of quasi-coherent fluctuations between type I ELMs and a critical temperature gradient. Linear gyrokinetic calculations have shown that these fluctuations have characteristics similar to those expected for KBMs. These results provide additional data toward validation of the EPED model, increasing confidence in ITER projections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2013

Studies on Ca2+-Doped CeBr3 Scintillating Materials

aliovalent substitution↗

DOE OSTI2025

Scale Setting with the Omega Baryon

This work will discuss a recent calculation of the gradient flow scale $w_0$ in lattice QCD using the omega baryon mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method

We recently proposed the Gutzwiller conjugate gradient minimisation (GCGM) method for efficient and accurate calculation of the ground state total energy of molecular and bulk systems. The GCGM method is developed under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. In this conference proceeding, we benchmark the GCGM method with the calculation of excited state potential energy curves of three diatomic molecules, namely H 2 , N 2 , and O 2 . Our calculations demonstrate the flexibility and reasonable accuracy of the method.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

Electronic structure of U 2 PtC 2 and U 2 RhC 2

In this study, we present density functional theory calculations within the generalized gradient approximation of U 2 RhC 2 and U 2 PtC 2 . We find the calculated density of states are significantly less than that measured by specific heat indicating the need for electronic correlations. The mass enhancement found for U 2 PtC 2 is m*/m band ≈ 4.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner. We then use legacy PBE(+ U ) GGA calculations and new r 2 SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions, and discuss practical considerations for its implementation.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Pressure-Induced Valence and Structural Changes in YbMn 2 Ge 2 -Inelastic X-ray Spectroscopy and Theoretical Investigations

The pressure-induced valence change of Yb in YbMn 2 Ge 2 has been studied by high pressure inelastic X-ray emission and absorption spectroscopy in the partial fluorescence yield mode up to 30 GPa. The crystal structure of YbMn 2 Ge 2 has been investigated by high pressure powder X-ray diffraction experiments up to 40 GPa. The experimental investigations have been complemented by first principles density functional theoretical calculations using the generalized gradient approximation with an evolutionary algorithm for structural determination. The Yb valence and magnetic structures have been calculated using the self-interaction corrected local spin density approximation. The X-ray emission results indicate a sharp increase of Yb valence from v = 2.42(2) to v = 2.75(3) around 1.35 GPa, and Yb reaches a near trivalent state (v = 2.95(3)) around 30 GPa. Further, a new monoclinic P1 type high pressure phase is found above 35 GPa; this structure is characterized by the Mn layer of the ambient (I4/mmm) structure transforming into a double layer. The theoretical calculations yield an effective valence of v = 2.48 at ambient pressure in agreement with experiment, although the pure trivalent state is attained theoretically at significantly higher pressures (above 40 GPa).

Kumar, Ravhi S↗