X-ray photoelectron spectra for single-crystal T i 2 O 3 : Experiment and theory
Not Available
Chambers, S. A.↗
SEARCH · Engineering Papers
Results for “VALENCE”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Kondo lattice excitation observed using resonant inelastic x-ray scattering at the YbM5 edge
We present a study of the resonant inelastic scattering response of YbInCu 4 excited at the tender Yb M 5 x-ray edge. In the high-temperature, paramagnetic phase, we observe a multiplet structure which can be understood at an ionic level. Upon cooling through the valence transition at T v ~ 40 K, we observe a strong renormalization of the low-energy spectra, indicating a sensitivity to the formation of an intermediate valence phase at low temperatures. Similar spectrum renormalization has been observed in the optical conductivity, which suggests that the low-energy electronic structure possesses both mixed conduction and localized character.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Inverted orbital polarization in strained correlated oxide films
Manipulating the orbital occupation of valence electrons via epitaxial strain in an effort to induce new functional properties requires considerations of how changes in the local bonding environment affect the band structure at the Fermi level. Using synchrotron radiation to measure the x-ray linear dichroism of epitaxially strained films of the correlated oxide CaFeO 3 , we demonstrate that the orbital polarization of the Fe valence electrons is opposite from conventional understanding. Although the energetic ordering of the Fe 3d orbitals is con rmed by multiplet ligand field theory analysis to be consistent with previously reported strain-induced behavior, we find that the nominally higher energy orbital is more populated than the lower. Here, we ascribe this inverted orbital polarization to an anisotropic bandwidth response to strain in a compound with nearly filled bands. These findings provide an important counterexample to the traditional understanding of strain-induced orbital polarization and reveal a new method to engineer otherwise unachievable orbital occupations in correlated oxides.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Observation of highly dispersive bands in pure thin film C 60
While long-theorized, the direct observation of multiple highly dispersive ${\mathrm{C}}_{60}$ valence bands has eluded researchers for more than two decades due to a variety of intrinsic and extrinsic factors. We report a realization of multiple highly dispersive (330–520 meV) valence bands in pure thin film ${\mathrm{C}}_{60}$ on a novel substrate—the three-dimensional topological insulator ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$—through the use of angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. The effects of this novel substrate reducing ${\mathrm{C}}_{60}$ rotational disorder are discussed. Our results provide important considerations for past and future band structure studies as well as the increasingly popular ${\mathrm{C}}_{60}$ electronic device applications, especially those making use of heterostructures.
36 MATERIALS SCIENCE↗
Electronic structure of the quadrupolar ordered heavy-fermion compound YbRu 2 Ge 2 measured by angle-resolved photoemission
We studied the electronic structure of the heavy-fermion compound Yb(Ru 1–x Rh x ) 2 Ge 2 with x = 0 and nominally x = 0.125 using ARPES and LDA calculations. We find a valence band structure of Yb corresponding to a noninteger valence close to 3+. The three observed crystal electric field levels with a splitting of 32 and 75 meV confirm the suggested configuration with a quasiquartet ground state. The experimentally determined band structure of the conduction electrons with predominantly Ru 4d character is well reproduced by our calculations. YbRu 2 Ge 2 undergoes a nonmagnetic phase transition into a ferroquadrupolar ordered state below 10.2 K and then to an antiferromagnetically ordered state below 6.5 K. A small hole Fermi surface shows nesting features in our calculated band structure and its size determined by ARPES is close to the magnetic ordering wave vector found in neutron scattering. The transitions are suppressed when YbRu 2 Ge 2 is doped with 12.5% Rh. In conclusion, the electron doping leads to a shift of the band structure and successive Lifshitz transitions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Insulating titanium oxynitride for visible light photocatalysis
We propose insulating titanium oxynitrides Ti n N 2 O 2 n -3 as promising water-splitting photocatalytic materials in the visible light range. Using first-principles many-body perturbation theory based on the GW approximation, we show that corundum-type Ti 2 N 2 O (an example Ti n N 2 O 2 n -3 compound with n =2) has a smaller band gap of about 2.5 eV, which is more suitable to absorb visible light, compared to other Ti-based oxides such as TiO 2 and SrTiO 3 with a band gap of more than 3 eV. Band-gap reduction in Ti 2 N 2 O is caused by an upward shift of the valence band (negative shift to the oxidation potential of H 2 O to O 2 ) due to the presence of nitrogen 2 p states. The conduction band is dominated by Ti 3 d states and the conduction-band minimum is nearly unchanged. As a result, the band-edge potentials of Ti 2 N 2 O are better aligned to the water reduction and oxidation levels. Our theoretical predictions provide useful insights for the discovery of efficient visible-light-driven photocatalysts for water splitting.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Block excitonic condensate at n = 3.5 in a spin-orbit coupled t 2 g multiorbital Hubbard model
Theoretical studies recently predicted the condensation of spin-orbit excitons at momentum $q={\pi}$ in ${t}_{2g}^{4}$ spin-orbit coupled three-orbital Hubbard models at electronic density $n=4$. In parallel, experiments involving iridates with noninteger valence states for the Ir ions are starting to attract considerable attention. Using the density matrix renormalization group technique we present evidence for the existence of an excitonic condensate at $n=3.5$ in a one-dimensional Hubbard model with a degenerate ${t}_{2g}$ sector, when in the presence of spin-orbit coupling. At intermediate Hubbard $U$ and spin-orbit ${\lambda}$ couplings, we found an excitonic condensate at the unexpected momentum $q={\pi}/2$ involving ${j}_{\mathrm{eff}}=3/2,m=\pm{}1/2$, and ${j}_{\mathrm{eff}}=1/2,m=\pm{}1/2$ bands in the triplet channel, coexisting with an also unexpected block magnetic order. We also present the entire ${\lambda}$ vs $U$ phase diagram, at a fixed and robust Hund coupling. Interestingly, this new “block excitonic phase” is present even at large values of ${\lambda}$, unlike the $n=4$ excitonic phase discussed before. Our computational study helps to understand and predict the possible magnetic phases of materials with ${d}^{3.5}$ valence and robust spin-orbit coupling.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Testing isospin symmetry breaking in ab initio nuclear theory
In this work we present the first steps towards benchmarking isospin symmetry breaking in ab initio nuclear theory for calculations of superallowed Fermi β decay. Using the valence-space in-medium similarity renormalization group, we calculate b and c coefficients of the isobaric multiplet mass equation, starting from two different Hamiltonians constructed from chiral effective field theory. We compare results to experimental measurements for all T = 1 isobaric analog triplets of relevance to superallowed β decay for masses A = 10 to A = 74 and find an overall agreement within approximately 250 keV of experimental data for both b and c coefficients. A greater level of accuracy, however, is obtained by a phenomenological Skyrme interaction or a classical charged-sphere estimate. Lastly, we show that evolution of the valence-space operator does not meaningfully improve the quality of the coefficients with respect to experimental data, which indicates that higher-order many-body effects are likely not responsible for the observed discrepancies.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Neutron occupancies and single-particle energies across the stable tin isotopes
The occupancies and vacancies of the valence neutron orbitals across the stable tin isotopic chain from 112 ≤ A ≤ 124 have been determined. These were inferred from the cross sections of neutron adding and -removing reactions. In each case, the reactions were chosen to have good angular momentum matching for transfer to the low- and high-` orbitals present in this valence space. Here, these new data are compared to older systematic studies. The effective single-neutron energies are determined by combining information from energy centroids determined from the adding and removing reactions. Two of the five orbitals are nearly degenerate, below N = 64, and approximately two MeV more bound than the other three, which are also degenerate.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Effective shell-model interaction for nuclei “southeast” of 100 Sn
We construct an effective shell-model interaction for the valence space spanned by single-particle neutron and single-hole proton states in 100 Sn. Starting from chiral nucleon-nucleon and three-nucleon forces and single-reference coupled-cluster theory for 100 Sn we apply a second similarity transformation that decouples the valence space. The particle-particle components of the resulting effective interaction can be used in shell model calculations for neutron deficient tin isotopes. The hole-hole interaction can be used to calculate the N=50 isotones south of 100 Sn, and the full particle-hole interaction describes nuclei in the region southeast of 100 Sn. We compute low-lying excited states in selected nuclei southeast of 100 Sn, and find reasonable agreement with data. The presented techniques can also be applied to construct effective shell-model interactions for other regions of the nuclear chart.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Coulomb excitation of the | T z | = 1 2 , A = 23 mirror pair
Background: Electric-quadrupole ( E 2 ) strengths relate to the underlying quadrupole deformation of a nucleus and present a challenge for many nuclear theories. Additionally, mirror nuclei in the vicinity of the line of N = Z represent a convenient laboratory for testing deficiencies in such models, making use of the isospin symmetry of the systems. Purpose: Uncertainties associated with literature E 2 strengths in Mg 23 are some of the largest in T z = | 1 2 | nuclei in the s d shell. The purpose of the present paper is to improve the precision with which these values are known, to enable better comparison with theoretical models. Methods: Coulomb-excitation measurements of Mg 23 and Na 23 were performed at the TRIUMF-ISAC facility using the TIGRESS spectrometer. They were used to determine the E 2 matrix elements of mixed E 2 / M 1 transitions. Results: Reduced E 2 transition strengths, B ( E 2 ) , were extracted for Mg 23 and Na 23 . Their precision was improved by factors of approximately 6 for both isotopes, while agreeing within uncertainties with previous measurements. Conclusions: A comparison was made with both shell-model and ab initio valence-space in-medium similarity renormalization group calculations. Valence-space in-medium similarity renormalization group calculations were found to underpredict the absolute E 2 strength, in agreement with previous studies.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Ab initio calculation of muon capture on 24 Mg
In this work we study ordinary muon capture (OMC) on 24 Mg from a first-principles perspective. Starting from a particular two- and three-nucleon interaction derived from chiral effective field theory, we use the valence-space in-medium similarity renormalization group (VS-IMSRG) framework to construct effective Hamiltonians and muon-capture operators, which nonperturbatively account for many-body physics outside the valence space. Here, the obtained nuclear matrix elements are compared against those from the phenomenological shell model. The impact of including the correlations from the nuclear shell model (NSM) as well as including the induced twobody part is studied in detail. Furthermore, the effects of realistic bound-muon wave function on the operators is studied. Finally, predictions for capture rates to the lowest excited states in 24 Na are given and compared with available data. It is found that the spectroscopic properties of 24 Mg and its OMC daughter 24 Na are fairly well described by both the NSM and VS-IMSRG, and that the effect of the hadronic two-body currents significantly reduces the OMC rates. Both models have some difficulties in matching the measured OMC rates, especially for the 2 + final states. This calls for further studies in other light nuclei with available OMC data.
20 ≤ A ≤ 38↗
Extended Interacting Boson Model with Configuration Mixing Description For 98 Mo
An extended version of the interacting boson model (IBM), encompassing two-particle–two-hole (2p-2h) excitations originating from below a valence shell and one-particle–one-hole (1p-1h) excitations extending to the upper next-nearest major shell, is developed to investigate cross-shell excitation effects in the transitional nucleus 98 Mo. This extended IBM framework is utilized to reproduce experimentally observed properties such as low-lying positive-parity level energies, 𝐵(𝐸2) values, and the electric quadrupole moment of the 2$^{+}_{1}$ state, 𝜌 2 (𝐸0, 0$^{+}_{2}$ → 0$^{+}_{g}$), as well as the strength functions of the isoscalar giant monopole resonance (ISGMR) and the isoscalar giant quadrupole resonance (ISGQR) in 98 Mo. It is shown that the extended consistent-𝑄 IBM, incorporating configuration mixing of both 2p-2h excitations from below the valence shell and 1p-1h excitations to the upper next-nearest major shell, describes the low-lying structural properties and the ISGMR and ISGQR strength distributions of 98 Mo quite well, with the ISGMR and the ISGQR strength distributions comparable to the results of the self-consistent quasiparticle random-phase approximation with Skyrme interactions.
90 ≤ A ≤ 149↗
Elastic scattering in the 12 N + 197 Au system at 𝐸 lab = 70 MeV
Halo structure is an interesting exotic configuration developed in some light weakly bound nuclei, where a valence particle orbits a nuclear core. Signatures of halo structure can be observed in the angular distributions of the elastic scattering induced by these nuclei at energies around the Coulomb barrier. There are some well-studied reactions with neutron-rich halo nuclei, such as 6 He and 11 Li . However, the information is scarce on the proton-rich side. Recent works confirm the halo structure in the 8B nuclei but still lack more experimental studies for other proton-halo candidates, such as 12 N and 17 F. In this work, we report experimental data for the elastic scattering of 12 N on 197 Au target at 𝐸 lab = 70 MeV. The 12 N is a proton-rich nucleus with proton separation energy 𝑆 𝑝 = 600 keV, which is higher than the 8 B (𝑆 𝑝 = 137 keV) and almost the same as the 17 F (𝑆 𝑝 = 601 keV). Data were obtained at the Cyclotron Institute of Texas A&M University where the 12 N radioactive beam was produced by the momentum achromatic recoil spectrometer. The calculation of the optical model was used to fit the measured angular distribution for the elastic scattering and to obtain the reaction cross section 𝜎 𝑅 . We also performed continuum discretized coupled-channel calculations to compare with the experimental data. The angular distribution of the elastic cross sections exhibits a suppression of the Fresnel peak. From the fitting of the optical model, we obtain the total reaction cross section, 𝜎 𝑅 = 1269 ± 41 mb. The agreement between the CDCC calculation and the experimental elastic scattering data is limited and the breakdown does not exhaust the measured 𝜎 𝑅 . The resulting reduced reaction cross section 𝜎 Red for 12 N + 197 Au is large and comparable to the one obtained for the 8 B + 208 Pb system. This suggests a strong decoupling of the valence proton from the core because of the low binding energy and a dynamic polarization effect. Here, more research is required to estimate the contribution of core excitation.
Elastic scattering reactions↗
Flavor dependence of the pion and kaon form factors and parton distribution functions
The separate quark flavor contributions to the pion and kaon valence quark distribution functions are studied, along with the corresponding electromagnetic form factors in the space-like region. The calculations are made using the solution of the Bethe-Salpeter equation for the model of Nambu and Jona-Lasinio with proper-time regularization. Both the pion and kaon form factors and the valence quark distribution functions reproduce many features of the available empirical data. The larger mass of the strange quark naturally explains the empirical fact that the ratio u(K) + (x)/u(pi) + (x) drops below unity at large x, with a value of approximately M$2\atop{u}$/Ms$2\atop{s}$ as x → 1. With regard to the elastic form factors we report a large flavor dependence, with the u-quark contribution to the kaon form factor being an order of magnitude smaller than that of the s-quark at large Q 2 , which may be a sensitive measure of confinement effects in QCD. Surprisingly though, the total K + and π + form factors differ by only 10%. Lastly, in general we find that flavor breaking effects are typically around 20%.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Basis light front quantization for the charged light mesons with color singlet Nambu–Jona-Lasinio interactions
We apply the basis light front quantization (BLFQ) approach to describe the valence structures of the charged light meson ground states. Specifically, the light front wave functions of π ± , ρ ± , K ± and K∗ ± are obtained as the eigenvectors of the light front effective Hamiltonians with confinement potentials supplemented by the color singlet Nambu–Jona-Lasinio (NJL) interactions. We adjust our model such that the spectrum of these ground states and the charge radii of the pseudoscalar states agree with experimental results. We present the elastic form factors and parton distribution amplitudes (PDAs) as illustrations of the internal structures of the pseudoscalar pions and kaons in terms of valence quarks.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
B s → K ℓ ν decay from lattice QCD
We use lattice QCD to calculate the form factors f+(q 2 ) and f 0 (q 2 ) for the semileptonic decay Bs→Kℓν. Our calculation uses six MILC asqtad 2+1 flavor gauge-field ensembles with three lattice spacings. At the smallest and largest lattice spacing the light-quark sea mass is set to 1/10 the strange-quark mass. At the intermediate lattice spacing, we use four values for the light-quark sea mass ranging from 1/5 to 1/20 of the strange-quark mass. We use the asqtad improved staggered action for the light valence quarks, and the clover action with the Fermilab interpolation for the heavy valence bottom quark. We use SU(2) hard-kaon heavy-meson rooted staggered chiral perturbation theory to take the chiral-continuum limit. A functional z expansion is used to extend the form factors to the full kinematic range. We present predictions for the differential decay rate for both Bs→Kμν and Bs→Kτν. We also present results for the forward-backward asymmetry, the lepton polarization asymmetry, ratios of the scalar and vector form factors for the decays Bs→Kℓν and Bs→Dsℓν. Our results, together with future experimental measurements, can be used to determine the magnitude of the Cabibbo-Kobayashi-Maskawa matrix element |$V_{ub}$|.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Frame dependence of transition form factors in light-front dynamics
We calculate here the transition form factor between vector and pseudoscalar quarkonia in both the timelike and the spacelike region using light-front dynamics. We explore the frame dependence of the form factors for heavy quarkonia with light-front wave functions calculated from the valence Fock sector. This dependence could serve as a measure for the Lorentz symmetry violation arising from the Fock-space truncation. We suggest using frames with minimal longitudinal momentum transfer for calculations in the valence Fock sector, namely, the Drell-Yan frame for the spacelike region and a specific longitudinal frame for the timelike region; at q 2 = 0 these two frames give the same result. We also use the transition form factor in the timelike region to investigate the electromagnetic Dalitz decay ψ A → ψ B l + l - ( l = e , μ ) and predict the effective mass spectrum of the lepton pair.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗