Search results for "Orbital"
showing 10 items of 679 documents
Defect states and excitations in a Mott insulator with orbital degrees of freedom: Mott-Hubbard gap versus optical and transport gaps in doped systems
2013
We address the role played by charged defects in doped Mott insulators with active orbital degrees of freedom. It is observed that defects feature a rather complex and rich physics, which is well captured by a degenerate Hubbard model extended by terms that describe crystal-field splittings and orbital-lattice coupling, as well as by terms generated by defects such as the Coulomb potential terms that act both on doped holes and on electrons within occupied orbitals at undoped sites. We show that the multiplet structure of the excited states generated in such systems by strong electron interactions is well described within the unrestricted Hartree-Fock approximation, once the symmetry breaki…
Density gradients for the exchange energy of electrons in two dimensions
2009
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983), J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy b…
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
2010
The accuracy of auxiliary basis sets derived from Cholesky decomposition of two-electron integrals is assessed for excitation energies calculated at the state-average complete active space self-consistent field (CASSCF) and multiconfigurational second order perturbation theory (CASPT2) levels of theory using segmented as well as generally contracted atomic orbital basis sets. Based on 196 valence excitations in 26 organic molecules and 72 Rydberg excitations in 3 organic molecules, the results show that Cholesky auxiliary basis sets can be used without compromising the accuracy of the multiconfigurational methods. Specifically, with a decomposition threshold of 10(-4) au, the mean error due…
New insights into triaxiality and shape coexistence from odd-mass Rh109
2018
Rapid shape evolutions near A = 100 are now the focus of much attention in nuclear science. Much of the recent work has been centered on isotopes with Z <= 40, where the shapes are observed to transition between near-spherical to highly deformed with only a single pair of neutrons added. At higher Z, the shape transitions become more gradual as triaxiality sets in, yet the coexistence of varying shapes continues to play an important role in the low-energy nuclear structure, particularly in the odd-Z isotopes. This work aims to characterize competing shapes in the triaxial region between Zr and Sn isotopes using ultrafast timing techniques to measure lifetimes of excited states in the neutro…
X-Ray Eclipse Time Delays in 4U2129+47
2007
4U 2129+47 was discovered in the early 80's and classified as an accretion disk corona source due to its broad and partial X-ray eclipses. The 5.24 hr binary orbital period was inferred from the X-ray and optical light curve modulation, implying a late K or M spectral type companion star. The source entered a low state in 1983, during which the optical modulation disappeared and an F8 IV star was revealed, suggesting that 4U 2129+47 might be part of a triple system. The nature of 4U 2129+47 has since been investigated, but no definitive conclusion has been reached. Here, we present timing and spectral analyses of two XMM-Newton observations of this source, carried out in May and June, 2005.…
Rotational Doppler Frequency Shift from Time‐Evolving High‐Order Pancharatnam–Berry Phase: A Metasurface Approach
2021
The Doppler frequency shift of sound or electromagnetic waves has been widely investigated in many different contexts and, nowadays, represents a formidable tool in medicine, engineering, astrophysics, and optics. Such effect is commonly described in the framework of the universal energy-momentum conservation law. In particular, the rotational Doppler effect has been recently demonstrated using light carrying orbital angular momentum. When a wave undergoes a cyclic adiabatic transformation of its Hamiltonian, it is known to acquire the so-called Pancharatnam–Berry (PB) phase. In this work, an experimental evidence of the direct connection between the high-order PB phase time evolution on th…
Orbital evolution of an accreting millisecond pulsar: witnessing the banquet of a hidden black widow?
2008
We have performed a timing analysis of all the four X-ray outbursts from the accreting millisecond pulsar SAX J1808.4-3658 observed so far by the PCA on board RXTE. For each of the outbursts we derived the best-fit value of the time of ascending node passage. We find that these times follow a parabolic trend, which gives an orbital period derivative $\dot P_{\rm orb} = (3.40 \pm 0.18) \times 10^{-12}$ s/s, and a refined estimate of the orbital period, $P_{\rm orb} = 7249.156499 \pm 1.8 \times 10^{-5}$ s (reference epoch $T_0 = 50914.8099$ MJD). This derivative is positive, suggesting a degenerate or fully convective companion star, but is more than one order of magnitude higher than what is…
Radio-ejection and bump-related orbital period gap of millisecond binary pulsars
2005
The monotonic increase of the radius of low mass stars during their ascent on the red giant branch halts when they suffer a temporary contraction. This occurs when the hydrogen burning shell reaches the discontinuity in hydrogen content left from the maximum increase in the convective extension, at the time of the first dredge up, and produces a well known "bump" in the luminosity function of the red giants of globular clusters. If the giant is the mass losing component in a binary in which mass transfer occurs on the nuclear evolution time scale, this event produces a temporary stop in the mass transfer, which we will name "bump related" detachment. If the accreting companion is a neutron …
Accreting Pulsars: Mixing-up Accretion Phases in Transitional Systems
2018
In the last 20 years our understanding of the millisecond pulsar population changed dramatically. Thanks to the large effective area and good time resolution of the NASA X-ray observatory Rossi X-ray Timing Explorer, we discovered that neutron stars in Low Mass X-ray Binaries (LMXBs) spins at frequencies between 200 and 750 Hz, and indirectly confirmed the recycling scenario, according to which neutron stars are spun up to millisecond periods during the LMXB-phase. In the meantime, the continuous discovery of rotation-powered millisecond pulsars in binary systems in the radio and gamma-ray band (mainly with the Fermi Large Area Telescope) allowed us to classify these sources into two "spide…
Superheavy element flerovium (element 114) is a volatile metal.
2014
The electron shell structure of superheavy elements, i.e., elements with atomic number Z ≥ 104, is influenced by strong relativistic effects caused by the high Z. Early atomic calculations on element 112 (copernicium, Cn) and element 114 (flerovium, Fl) having closed and quasi-closed electron shell configurations of 6d(10)7s(2) and 6d(10)7s(2)7p1/2(2), respectively, predicted them to be noble-gas-like due to very strong relativistic effects on the 7s and 7p1/2 valence orbitals. Recent fully relativistic calculations studying Cn and Fl in different environments suggest them to be less reactive compared to their lighter homologues in the groups, but still exhibiting a metallic character. Expe…