Search results for "Ground state"
showing 10 items of 928 documents
Radiative emission due to atomic self-dressing in QED
2002
We study the radiative emission due to the self-dressing of a two-level atom, initially in its bare ground state, interacting with the zero-point electromagnetic field. Evolution in time leads to the formation of a dressed ground state of lower energy. This energy difference between bare and dressed ground state is taken into account by the emission of real photons. In order to describe this aspect of the self-dressing process we study the transition probability amplitude from the initial bare state to an asymptotic state consisting of the atom in its dressed ground state plus some real photons. Adopting nonperturbative techniques based on the resolvent method we find that the bare-dressed …
Quantum critical point in ferromagnet
2008
Abstract The heavy-fermion metal CePd 1 - x Rh x can be tuned from ferromagnetism at x = 0 to non-magnetic state at the critical concentration x c . The non-Fermi liquid behavior at x ≃ x c is recognized by power law dependence of the specific heat C ( T ) given by the electronic contribution, susceptibility χ ( T ) and volume expansion coefficient α ( T ) at low temperatures: C / T ∝ χ ( T ) ∝ α ( T ) / T ∝ 1 / T . We show that this alloy exhibits a universal thermodynamic non-Fermi liquid behavior independent of magnetic ground state. This can be well understood utilizing the quasiparticle picture and the concept of fermion condensation quantum phase transition at the density ρ = p F 3 / …
Single-crystal EPR spectroscopy of a Co(II) single-chain magnet
2013
Abstract An electron paramagnetic resonance (EPR) study of a single crystal of Co II -based single-chain magnets (SCM) is presented. Discrete resonant absorptions are associated to the presence of magnetic domains within the chains of finite lengths determined by a competition between intra-chain exchange interactions and thermally excited single spin fluctuations. The results are interpreted as a transition from single spin dynamics at high temperature ( T ∼20 K), associated to the Kramers doublet ground state of the individual Co II ions, to archetypical SCM dynamics at low temperatures, where intra-chain correlations form long magnetic domains, whose average length is imposed by the con…
Crystal field effects and magnetic properties of Dy2Te3
1995
Abstract Magnetic susceptibility and magnetization measurements are presented for Dy 2 Te 3 . By means of crystal field calculations the energy levels of ground state and crystal field potentials for Dy 3+ ions have been evaluated taking the exchange interactions into account.
Structure and Properties of GdAuSn and the GdAuSn/MnAuSn System
2006
The crystal structure of GdAuSn was refined by means of single crystal X-ray diffraction. Band structure calculations based on the structural data confirmed the antiferromagnetic ground state and the metallic behaviour of GdAuSn. 119mSn, 155Gd and 197Au Mossbauer spectroscopic studies were used to verify the values of the hyperfine parameters that were given by the band structure calculations. Band structure calculations of MnAuSn confirmed that this half-Heusler compound belongs to the family of half-metallic ferromagnets. Magnetic susceptibility, conductivity and Mossbauer studies were used to characterize granular material based on the half-Heusler ferromagnet MnAuSn in the antiferromagn…
Lattice gas models for multilayer adsorption: variation of phase diagrams with the strength of the substrate potential
1990
Abstract The simple cubic lattice gas model with nearest-neighbor attractive interaction is considered for the case where the potential V ( z ), that an adatom at a distance z from the surface experiences due to the substrate, is V ( z ) = − A / z 3 . Exact ground state phase diagrams are obtained for different A , while the behavior at nonzero temperatures is studied both by Monte Carlo simulations and the molecular field approximation. We show that the detailed sequence of the layering transitions in the first few layers depends very strongly on the strength of the substrate potential: for strong potentials individual first-order layering transitions in layers 1, 2, 3, …, while for interm…
Optical saturation, diffusion and convection effects in thermal lens spectrometry
1995
Abstract In thermal lens spectrometry (TLS) the intense pump radiation can lead the chromophore to partial optical saturation conditions in which the ground state is depleted and the population of an intermediate excited state increases. A model in which the excitation process competes with both the decay processes and diffusion and convection of the species in the excited and ground states is developed. The model is used to explain the variations of the TLS/spectrophotometry sensitivity ratios found for a series of phthalein and azo dyes in aqueous media.
A Two-State Computational Investigation of Methane C-H and Ethane C-C Oxidative Addition to [CpM(PH3)]n+ (M=Co, Rh, Ir;n=0, 1)
2006
Reductive elimination of methane from methyl hydride half-sandwich phosphane complexes of the Group 9 metals has been investigated by DFT calculations on the model system [CpM(PH(3))(CH(3))(H)] (M = Co, Rh, Ir). For each metal, the unsaturated product has a triplet ground state; thus, spin crossover occurs during the reaction. All relevant stationary points on the two potential energy surfaces (PES) and the minimum energy crossing point (MECP) were optimized. Spin crossover occurs very near the sigma-CH(4) complex local minimum for the Co system, whereas the heavier Rh and Ir systems remain in the singlet state until the CH(4) molecule is almost completely expelled from the metal coordinati…
Ground and excited state geometries via Mukherjee’s multireference coupled-cluster method
2012
Abstract A comprehensive study of molecular equilibrium structures is conducted to benchmark the multireference coupled-cluster (CC) method suggested by Mukherjee and coworkers (Mk-MRCC). We determine equilibrium structures and adiabatic excitation energies by applying the Mk-MRCC method within the singles and doubles (SD) approximation to ground and excited states of various small and medium-sized molecules. The results are compared to those obtained using other multireference or single-reference CC methods. For most molecules with a multireference ground state, it is found that equilibrium structures and excitation energies computed at the Mk-MRCCSD, equation-of-motion CCSD, multireferenc…
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
1999
Vertical ionization potentials can be obtained from existing computer programs for the high-level treatment of excited states by simply including a continuum orbital in the basis set. Exploiting this feature easily allows final state energies for ionized states to be calculated at several previously untested levels of theory that go beyond the equation-of-motion coupled-cluster singles and doubles model. Values obtained for N2, CO, and F2 with the most theoretically complete approximations studied here (those based on the CCSDT-3 and CC3 parametrizations of the neutral ground state) are in excellent agreement with experiment when a large basis set is used.