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Spin-orbit Coupling (spin-orbit + coupling)
Selected AbstractsExtensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 1 2005Wenli Zou Abstract The global potential energy curves for the 14 low-lying doublet and quartet ,-S states of InCl+ are calculated at the scalar relativistic MR-CISD+Q (multireference configuration interaction with single and double excitations, and Davidson's correction) level of theory. Spin-orbit coupling is accounted for via the state interaction approach with the full Breit,Pauli Hamiltonian, which leads to 30 , states. The computed spectroscopic constants of nine bound ,-S states and 17 bound , states are in good agreement with the available experimental data. The transition dipole moments and Franck,Condon factors of selected transitions are also calculated, from which the corresponding radiative lifetimes are derived. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 106,113, 2005 [source] Excited states of OsO4: A comprehensive time-dependent relativistic density functional theory studyJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 3 2010Yong Zhang Abstract A large number of scalar as well as spinor excited states of OsO4, in the experimentally accessible energy range of 3,11 eV, have been captured by time-dependent relativistic density functional linear response theory based on an exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. The results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory in conjunction with relativistic effective core potentials. The simulated-excitation spectrum is also in line with the available experiment. Furthermore, combined with detailed analysis of the excited states, the nature of the observed optical transitions is clearly elucidated. It is found that a few scalar states of 3T1 and 3T2 symmetries are split significantly by the spin-orbit coupling. The possible source for the substantial spin-orbit splittings of ligand molecular orbitals is carefully examined, leading to a new interpretation on the primary valence photoelectron ionization spectrum of OsO4. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [source] Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approachJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 8 2002Christoph Van WüllenArticle first published online: 3 APR 200 Abstract With present day exchange-correlation functionals, accurate results in nonrelativistic open shell density functional calculations can only be obtained if one uses functionals that do not only depend on the electron density but also on the spin density. We consider the common case where such functionals are applied in relativistic density functional calculations. In scalar-relativistic calculations, the spin density can be defined conventionally, but if spin-orbit coupling is taken into account, spin is no longer a good quantum number and it is not clear what the "spin density" is. In many applications, a fixed quantization axis is used to define the spin density ("collinear approach"), but one can also use the length of the local spin magnetization vector without any reference to an external axis ("noncollinear approach"). These two possibilities are compared in this work both by formal analysis and numerical experiments. It is shown that the (nonrelativistic) exchange-correlation functional should be invariant with respect to rotations in spin space, and this only holds for the noncollinear approach. Total energies of open shell species are higher in the collinear approach because less exchange energy is assigned to a given Kohn-Sham reference function. More importantly, the collinear approach breaks rotational symmetry, that is, in molecular calculations one may find different energies for different orientations of the molecule. Data for the first ionization potentials of Tl, Pb, element 113, and element 114, and for the orientation dependence of the total energy of I and PbF indicate that the error introduced by the collinear approximation is ,0.1 eV for valence ionization potentials, but can be much larger if highly ionized open shell states are considered. Rotational invariance is broken by the same amount. This clearly indicates that the collinear approach should not be used, as the full treatment is easily implemented and does not introduce much more computational effort. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 779,785, 2002 [source] Anisotropic features in XMCD spectraJOURNAL OF SYNCHROTRON RADIATION, Issue 2 2001Shin-ichi Nagamatsu The angular dependent K -edge X-ray magnetic circular dichroism (XMCD) spectra based on the semi-relativistic full multiple scattering theory are discussed, where 2-spinor formalism is used to describe spin-orbit coupling. So far most of theoretical approaches have been limited to the simplest case where the circularly polarized X-ray propagation coincides with the direction of the magnetic field. Here we discuss more general cases, using the above theoretical approaches. We separately discuss atomic, single and full multiple scattering XMCD spectra; in particular anisotropic features of them are studied in detail. [source] Phase effects in HgTe quantum structuresPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 9 2007M. König Abstract HgTe quantum well structures with high electron mobilities have been used to fabricate quantum interference devices. Aharonov-Bohm oscillations have been studied in the low and high magnetic field regime. In the latter case a decrease of the effective ring radius is observed. Additionally, as a consequence of the strong Rashba spin-orbit coupling within this material, it was possible to observe conductance oscillations which are due to the so-called Aharonov-Casher effect. These quantum interference effects are effectively controlled by the applied magnetic and electric field. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Unconventional superconductivity and magnetism in Sr2RuO4 and related materialsANNALEN DER PHYSIK, Issue 3 2004I. Eremin Abstract We review the normal and superconducting state properties of the unconventional triplet superconductor Sr2RuO4 with an emphasis on the analysis of the magnetic susceptibility and the role played by strong electronic correlations. In particular, we show that the magnetic activity arises from the itinerant electrons in the Ru d -orbitals and a strong magnetic anisotropy occurs (,+- < ,zz) due to spin-orbit coupling. The latter results mainly from different values of the g -factor for the transverse and longitudinal components of the spin susceptibility (i.e. the matrix elements differ). Most importantly, this anisotropy and the presence of incommensurate antiferromagnetic and ferromagnetic fluctuations have strong consequences for the symmetry of the superconducting order parameter. In particular, reviewing spin fluctuation-induced Cooper-pairing scenario in application to Sr2RuO4 we show how p -wave Cooper-pairing with line nodes between neighboring RuO2 -planes may occur. We also discuss the open issues in Sr2RuO4 like the influence of magnetic and non-magnetic impurities on the superconducting and normal state of Sr2RuO4. It is clear that the physics of triplet superconductivity in Sr2RuO4 is still far from being understood completely and remains to be analyzed more in more detail. It is of interest to apply the theory also to superconductivity in heavy-fermion systems exhibiting spin fluctuations. [source] Muon Implantation of Metallocenes: FerroceneCHEMISTRY - A EUROPEAN JOURNAL, Issue 8 2007Upali Abstract Muon Spin Relaxation and Avoided Level Crossing (ALC) measurements of ferrocene are reported. The main features observed are five high field resonances in the ALC spectrum at about 3.26, 2.44, 2.04, 1.19 and 1.17,T, for the low-temperature phase at 18,K. The high-temperature phase at 295,K shows that only the last feature shifted down to about 0.49,T and a muon spin relaxation peak at about 0.106,T which approaches zero field when reaching the phase transition temperature of 164,K. A model involving three muoniated radicals, two with muonium addition to the cyclopentadienyl ring and the other to the metal atom, is postulated to rationalise these observations. A theoretical treatment involving spin-orbit coupling is found to be required to understand the Fe,Mu adduct, where an interesting interplay between the ferrocene ring dynamics and the spin-orbit coupling of the unpaired electron is shown to be important. The limiting temperature above which the full effect of spin-orbit interaction is observable in the ,SR spectra of ferrocene was estimated to be 584,K. Correlation time for the ring rotation dynamics of the Fe,Mu radical at this temperature is 3.2,ps. Estimated electron g values and the changes in zero-field splittings for this temperature range are also reported. [source] | |||||||||||||