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At least 199 records · Page 11

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DOE OSTI2019

Stationary Solutions of the Second-Order Equation for Fermions in Kerr–Newman Space-Time

When using the quantum mechanical second-order equation with the effective potential of the Kerr–Newman (KN) field for fermions, results were obtained that qualitatively differ from the results obtained when using the Dirac equation. In the presence of two event horizons, existence of degenerate stationary bound states was proved for charged and uncharged fermions with square integrable wavefunctions vanishing on event horizons. The fermions in such states are localized near the event horizons with the maxima of probability densities away from the event horizons by fractions of the Compton wavelength of fermions versus the values of coupling constants, the values of angular and orbital momenta j, l, and the value of the azimuthal quantum number m{sub φ}. In the case of extreme KN fields, absence of stationary bound states of fermions was shown for any values of coupling constants. Existence of discrete energy spectra was shown for charged and uncharged fermions in the field of KN naked singularity at definite values of physical parameters. The KN naked singularity poses no threat to cosmic censorship because of the regular behavior of the effective potentials of the KN field in quantum mechanics with the second-order equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Infrared laser induced population transfer and parity selection in {sup 14}NH{sub 3}: A proof of principle experiment towards detecting parity violation in chiral molecules

We have set up an experiment for the efficient population transfer by a sequential two photon—absorption and stimulated emission—process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference Δ{sub pv}E between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for each step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν{sub 1} and ν{sub 3} fundamentals as well as the 2ν{sub 4} overtone of {sup 14}NH{sub 3}, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν{sub 1}, ν{sub 3}, and 2ν{sub 4} levels in the context of previously known data for ν{sub 2} and its overtone, as well as ν{sub 4}, and the ground state. Thus, now, {sup 14}N quadrupole coupling constants for all fundamentals and some overtones of {sup 14}NH{sub 3} are known and can be used for further theoretical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Hyperon matter at low densities

It was reported recently that hyperons can be present inside PSRJ1614-2230 compact star. This can be realized only if the strength of the ω-hyperons and φ-hyperons coupling of conventional hyperons coupling constant on the extended relativistic mean field (ERMF) model increase by a factor of 1.5 to 3. In the present work, the mass and radius relation of the neutron star that is calculated by using BSR28 parameter set of ERMF model augmented with maximal coupling strength of the ω-hyperons and φ-hyperons (X=1), is compared to the mass and radius relation of the neutron star that is predicted by the same RMF parameter set but by assuming that hyperons do not exist in the matter (No. Hyp) as well as those by assuming the hyperons coupling constant fulfilled the conventional SU(6) and SU(3) symmetry. The consequences of implementing X=1 prescription are also discussed. The potential depths of hyperons in symmetric nuclear matter (SNM), pure neutron matter (PNM) and pure lambda matter (PLM) based on this parameter set are also calculated by using the X=1, SU (6) and SU (3) prescriptions. The results are compared to those obtained from microscopic models, quark meson coupling model (χ QMM) and the QCD sum rule for finite density (QCD SM) result.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Stationary Solutions of Second-Order Equations for Point Fermions in the Schwarzschild Gravitational Field

When using a second-order Schrödinger-type equation with the effective potential of the Schwarzschild field, the existence of a stationary state of half-spin particles with energy E = 0 is proved. For each of the values of quantum numbers j, l, the physically meaningful energy E = 0 (the binding energy is E{sub b}=mc{sup 2}) is implemented at the value of the gravitational coupling constant α⩾α{sub min}. The particles with E = 0 are, with the overwhelming probability, at some distance from the event horizon within the range from zero to several fractions of the Compton wavelength of a fermion depending on value of the gravitational coupling constants and the values of j, l. In this paper, similar solutions of the second-order equation are announced for bound states of fermions in the Reissner–Nordström, Kerr, Kerr–Newman fields. Atomic-type systems (the point sources of the Schwarzschild gravitational field) with fermions in bound states are proposed as particles of dark matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

Late time acceleration of the 3-space in a higher dimensional steady state universe in dilaton gravity

We present cosmological solutions for (1+3+n)-dimensional steady state universe in dilaton gravity with an arbitrary dilaton coupling constant w and exponential dilaton self-interaction potentials in the string frame. We focus particularly on the class in which the 3-space expands with a time varying deceleration parameter. We discuss the number of the internal dimensions and the value of the dilaton coupling constant to determine the cases that are consistent with the observed universe and the primordial nucleosynthesis. The 3-space starts with a decelerated expansion rate and evolves into accelerated expansion phase subject to the values of w and n, but ends with a Big Rip in all cases. We discuss the cosmological evolution in further detail for the cases w = 1 and w = ½ that permit exact solutions. We also comment on how the universe would be conceived by an observer in four dimensions who is unaware of the internal dimensions and thinks that the conventional general relativity is valid at cosmological scales.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Measurements of deuterium quadrupole coupling in propiolic acid and fluorobenzenes using pulsed-beam Fourier transform microwave spectrometers

The pure rotational spectra of deuterated propiolic acids (HCCCOOD and DCCCOOH), 1-fluorobenzene (4-d{sub 1}), and 1,2-difluorobenzene (4-d{sub 1}) in their ground states have been measured using two Fourier transform microwave (FTMW) spectrometers at the University of Arizona. For 1-fluorobenzene (4-d{sub 1}), nine hyperfine lines of three different ΔJ = 0 and 1 transitions were measured to check the synthesis method and resolution. For 1,2-difluorobenzene (4-d{sub 1}), we obtained 44 hyperfine transitions from 1 to 12 GHz, including 14 different ΔJ = 0, 1 transitions. Deuterium quadrupole coupling constants along the three principal inertia axes were well determined. For deuterated propiolic acids, 37 hyperfine lines of Pro-OD and 59 hyperfine lines of Pro-CD, covering 11 and 12 different ΔJ = − 1, 0, 1 transitions, respectively, were obtained from 5 to 16 GHz. Deuterium quadrupole coupling constants along the three inertia axes were well resolved for Pro-OD. For Pro-CD, only eQq{sub aa} was determined due to the near coincidence of the CD bond and the least principal inertia axis. Some measurements were made using a newer FTMW spectrometer employing multiple free induction decays as well as background subtraction. For 1-fluorobenzene (4-d{sub 1}) and 1,2-difluorobenzene (4-d{sub 1}), a very large-cavity (1.2 m mirror dia.) spectrometer yielded very high resolution (2 kHz) spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Trends in alkali metal hydrosulfides: A combined Fourier transform microwave/millimeter-wave spectroscopic study of KSH (X{sup ~1}A{sup ′})

The pure rotational spectrum of KSH (X{sup ~1}A{sup ′}) has been measured using millimeter-wave direct absorption and Fourier transform microwave (FTMW) techniques. This work is the first gas-phase experimental study of this molecule and includes spectroscopy of KSD as well. In the millimeter-wave system, KSH was synthesized in a DC discharge from a mixture of potassium vapor, H{sub 2}S, and argon; a discharge-assisted laser ablation source, coupled with a supersonic jet expansion, was used to create the species in the FTMW instrument. Five and three rotational transitions in the range 3–57 GHz were recorded with the FTMW experiment for KSH and KSD, respectively, in the K{sub a} = 0 component; in these data, potassium quadrupole hyperfine structure was observed. Five to six transitions with K{sub a} = 0–5 were measured in the mm-wave region (260–300 GHz) for the two species. The presence of multiple asymmetry components in the mm-wave spectra indicates that KSH has a bent geometry, in analogy to other alkali hydrosulfides. The data were analyzed with an S-reduced asymmetric top Hamiltonian, and rotational, centrifugal distortion, and potassium electric quadrupole coupling constants were determined for both isotopolgues. The r{sub 0} geometry for KSH was calculated to be r{sub S-H} = 1.357(1) Å, r{sub K-S} = 2.806(1) Å, and θ{sub M-S-H} (°) = 95.0 (1). FTMW measurements were also carried out on LiSH and NaSH; metal electric quadrupole coupling constants were determined for comparison with KSH. In addition, ab initio computations of the structures and vibrational frequencies at the CCSD(T)/6-311++G(3df,2pd) and CCSD(T)/aug-cc-pVTZ levels of theory were performed for LiSH, NaSH, and KSH. Overall, experimental and computational data suggest that the metal-ligand bonding in KSH is a combination of electrostatic and covalent forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Charge d-wave topological insulator

Formation of a condensate of singlet electron-hole pairs in a two-dimensional metal lattice with the nesting of the Fermi contour is investigated. A numerical solution is obtained for the self-consistency equation for the insulating order parameter depending on the ratio of the coupling constants in the s- and d-wave channels of electron-hole pairing. Solutions with the pure orbital symmetry of s- and d-type are found, as well as solutions with the mixed s + d-symmetry. It is shown that in a wide range of values of the s- and d-wave coupling constants, the two-dimensional insulating order with the orbital symmetry <##> } d } x 2 − y 2 $ d{sub {x^2 - y^2 }} $ d{sub x{sup 2}−y{sup 2}} </##> can compete with pure ordered s- and d{sub xy}-states and mixed s + d-states. Time reversal symmetry breaking under an established real order with <##> } d } x 2 − y 2 $ d{sub {x^2 - y^2 }} $ d{sub x{sup 2}−y{sup 2}} </##>-wave symmetry may generate the imaginary component of the order parameter with symmetry d{sub xy} and cause a rise in topologically nontrivial d + id-wave ordering similar to the quantum Hall state in the absence of external magnetic field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

New measurement of the 238 U decay constant with inductively coupled plasma mass spectrometry [New Measurement of the U-238 Decay Constant with Inductively Coupled Plasma Mass Spectrometry]

The 238 U decay constant (λ U-238 ) is fundamental to radioisotope-based chronometry in the Earth and planetary sciences, yet only a single published λ U-238 value (Jaffey et al. in Phys Rev C 4(5):1889–1906, 1971) is widely applied. We have determined λ U-238 via the novel approach of measuring of 234 Th ingrowth in high-purity 238U solutions, using isotope dilution mass spectrometry (ID-MS). The 234 Th decay constant (λ Th-234 ) was measured via decay counting with high-purity Ge (HPGe) $\gamma$ detectors. Preliminary results for λ U-238 agree with the value determined by $a$-counting [1] within the elevated uncertainty of 0.462% (k = 2). Ongoing efforts to reproduce λ U-238 with reduced experimental uncertainties will inform future conclusions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2015

Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system’s Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions

The broken symmetry approach to the calculation of zero field splittings (or magnetic anisotropies) of multinuclear transition metal complexes is further developed. A procedure is suggested how to extract spin Hamiltonian parameters for anisotropic exchange from a set of broken symmetry density functional calculations. For isotropic exchange coupling constants J{sub ij}, the established procedure is retrieved, and anisotropic (or pseudodipolar) exchange coupling tensors D{sub ij} are obtained analogously. This procedure only yields the sum of the individual single-ion zero field splitting tensors D{sub i}. Therefore, a procedure based on localized orbitals has been developed to extract the individual single-ion contributions. With spin Hamiltonian parameters at hand, the zero field splittings of the individual spin multiplets are calculated by an exact diagonalization of the isotropic part, followed by a spin projection done numerically. The method is applied to the binuclear cation [LCr(OH){sub 3}CrL]{sup 3+} (L = 1,4,7-trimethyl-1,4,7-triazanonane) for which experimental zero field splittings for all low-energy spin states are known, and to the single-molecule magnet [Fe{sub 4}(CH{sub 3}C(CH{sub 2}O){sub 3}){sub 2}(dpm){sub 6}] (Hdpm = 2,2,6,6-tetramethylheptane-3,5-dione). In both these 3d compounds, the single-ion tensors mainly come from the spin-orbit interaction. Anisotropic exchange is dominated by the spin-dipolar interaction only for the chromium compound. Despite the rather small isotropic exchange couplings in the iron compound, spin-orbit and spin-dipolar contributions to anisotropic exchange are of similar size here.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Neutral Pion Photoproduction on Neutron

The reaction γn → π 0 n is investigated both theoretically and experimentally as an important step toward determining the electromagnetic coupling constants of the N* and Δ* resonances. We analyze the data on the collisions of γ quanta with energies between 200 and 800 MeV with a deuterium target collected by the A2 experiment in Mainz, Germany. Furthermore, these complement the data for neutral-pion photoproduction on protons obtained by the same experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

Family of “breathing crystals” is the polymer-chain complexes of Cu(hfac){sub 2} with nitroxides. The polymer chains consist of one-, two- or three-spin clusters. The “breathing crystals” experience simultaneous magnetic and Jahn-Teller type structural phase transitions with change of total cluster spin and drastic change of bond lengths (ca. 10-12%). For the first time the intra-cluster magnetic couplings in ”breathing crystals” have been calculated both by band structure methods GGA + U and hybrid DFT (B3LYP and PBE0) for the isolated exchange clusters. The temperature dependence of the magnetic coupling constant was calculated for two polymer-chain compounds of the “breathing crystal” family - C{sub 21}H{sub 19}CuF{sub 12}N{sub 4}O{sub 6} with the chains containing two-spin clusters and C{sub 22}H{sub 21}CuF{sub 12}N{sub 4}O{sub 6} with the chains of alternating three-spin clusters and one-spin sites. It was found that adding a Hubbard-like parameter not only to the copper 3d electrons but also to the oxygen 2p electrons (GGA + U{sub d} + U{sub p} approach) results in an improved description of exchange coupling in the “breathing crystal” compounds. At the same time treatment of the isolated clusters by a large basis hybrid DFT with high computational cost provides a similar quality fit of the experimental magneto-chemical data as that for the GGA + U{sub d} + U{sub p} band structure calculation scheme. Our calculations also showed that in spite of the abrupt transformation of the magnetic coupling constant under the phase transition, the band gap in the “breathing crystals” remains about the same value with temperature decrease.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Broadband cross-polarization-based heteronuclear dipolar recoupling for structural and dynamic NMR studies of rigid and soft solids

Dipolar recoupling is an essential part of current solid-state NMR methodology for probing atomic-resolution structure and dynamics in solids and soft matter. Recently described magic-echo amplitude- and phase-modulated cross-polarization heteronuclear recoupling strategy aims at efficient and robust recoupling in the entire range of coupling constants both in rigid and highly dynamic molecules. In the present study, the properties of this recoupling technique are investigated by theoretical analysis, spin-dynamics simulation, and experimentally. The resonance conditions and the efficiency of suppressing the rf field errors are examined and compared to those for other recoupling sequences based on similar principles. The experimental data obtained in a variety of rigid and soft solids illustrate the scope of the method and corroborate the results of analytical and numerical calculations. The technique benefits from the dipolar resolution over a wider range of coupling constants compared to that in other state-of-the-art methods and thus is advantageous in studies of complex solids with a broad range of dynamic processes and molecular mobility degrees.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Dark matter signals at neutrino telescopes in effective theories

We constrain the effective theory of one-body dark matter-nucleon interactions using neutrino telescope observations. We derive exclusion limits on the 28 coupling constants of the theory, exploring interaction operators previously considered in dark matter direct detection only, and using new nuclear response functions recently derived through nuclear structure calculations. We determine for what interactions neutrino telescopes are superior to current direct detection experiments, and show that Hydrogen is not the most important element in the exclusion limit calculation for the majority of the spin-dependent operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Study of spin-polaron formation in 1D systems

We study numerically the formation of spin-polarons in low-dimensional systems. We consider a ferromagnetic Kondo lattice model with Hund coupling J{sub H} and localized spins interacting antiferromagnetically with coupling constant J. We investigate the ground state phase diagram as a function of the exchange couplings J{sub H} and J and as a function of the band filling, since it has been observed that doping either on the ferromagnetic or antiferromagnetic regime lead to formation of magnetic domains [1]. We explore the quasi-particle formation and phase separation using the density-matrix renormalization group method, which is a highly efficient method to investigate quasi-one-dimensional strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Strong spin-lattice coupling in CrSiTe{sub 3}

CrSiTe{sub 3} has attracted recent interest as a candidate single-layer ferromagnetic semiconductor, but relatively little is known about the bulk properties of this material. Here, we report single-crystal X-ray diffraction, magnetic properties, thermal conductivity, vibrational, and optical spectroscopies and compare our findings with complementary electronic structure and lattice dynamics principles calculations. The high temperature paramagnetic phase is characterized by strong spin-lattice interactions that give rise to glassy behavior, negative thermal expansion, and an optical response that reveals that CrSiTe{sub 3} is an indirect gap semiconductor with indirect and direct band gaps at 0.4 and 1.2 eV, respectively. Measurements of the phonons across the 33 K ferromagnetic transition provide additional evidence for strong coupling between the magnetic and lattice degrees of freedom. The Si-Te stretching and Te displacement modes are sensitive to the magnetic ordering transition, a finding that we discuss in terms of the superexchange mechanism. Spin-lattice coupling constants are also extracted.

36 MATERIALS SCIENCE↗

DOE OSTI2012

HYBRID STARS IN THE LIGHT OF THE MASSIVE PULSAR PSR J1614-2230

We perform a systematic study of hybrid star configurations using several parameterizations of a relativistic mean-field hadronic equation of state (EoS) and the Nambu-Jona-Lasinio (NJL) model for three-flavor quark matter. For the hadronic phase we use the stiff GM1 and TM1 parameterizations, as well as the very stiff NL3 model. In the NJL Lagrangian we include scalar, vector, and 't Hooft interactions. The vector coupling constant g{sub v} is treated as a free parameter. We also consider that there is a split between the deconfinement and the chiral phase transitions which is controlled by changing the conventional value of the vacuum pressure -{Omega}{sub 0} in the NJL thermodynamic potential by -({Omega}{sub 0} + {delta}{Omega}{sub 0}), with {delta}{Omega}{sub 0} a free parameter. We find that, as we increase the value of {delta}{Omega}{sub 0}, hybrid stars have a larger maximum mass but are less stable, i.e., hybrid configurations are stable within a smaller range of central densities. For large enough {delta}{Omega}{sub 0}, stable hybrid configurations are not possible at all. The effect of increasing the coupling constant g{sub v} is very similar. We show that stable hybrid configurations with a maximum mass larger than the observed mass of the pulsar PSR J1614-2230 are possible for a large region of the parameter space of g{sub v} and {delta}{Omega}{sub 0} provided the hadronic EoS contains nucleons only. When the baryon octet is included in the hadronic phase, only a very small region of the parameter space allows an explanation of the mass of PSR J1614-2230. We compare our results with previous calculations of hybrid stars within the NJL model. We show that it is possible to obtain stable hybrid configurations also in the case {delta}{Omega}{sub 0} = 0 that corresponds to the conventional NJL model for which the pressure and density vanish at zero temperature and chemical potential.

79 ASTRONOMY AND ASTROPHYSICS↗