Search results for "Valence"

Néel Vector Induced Manipulation of Valence States in the Collinear Antiferromagnet Mn 2 Au

2020

The coupling of real and momentum space is utilized to tailor electronic properties of the collinear metallic antiferromagnet Mn2Au by aligning the real space Neel vector indicating the direction o...

Intravalley spin-flip relaxation dynamics in single-layer WS2

2019

Two-dimensional Transition Metal Dichalcogenides (TMDs) have been widely studied because of the peculiar electronic band structure and the strong excitonic effects [1]. In these materials the large spin-orbit coupling lifts the spin degeneracy of the valence (VB) and the conduction band (CB) giving rise to the A and B interband excitonic transitions. In monolayer WS2, the spins of electrons in the lowest CB and in the highest VB at K/K' point of the Brillouin zone are antiparallel resulting in an intravalley dark exciton state at a lower energy than the bright exciton, see left panel of Fig.1. On the one hand, the presence of dark excitons has been revealed indirectly from the observation o…

Magnetic transitions in double perovskiteSr2FeRe1−xSbxO6(0⩽x⩽0.9)

2006

The double perovskites ${\mathrm{Sr}}_{2}\mathrm{Fe}M{\mathrm{O}}_{6}$ $(M=\mathrm{Re},\mathrm{Mo})$ belong to the important class of half-metallic magnetic materials. In this study we explore the effect of replacing the electronic $5d$ buffer element Re with variable valency by the main group element Sb with fixed valency. X-ray diffraction reveals ${\mathrm{Sr}}_{2}{\mathrm{FeRe}}_{1\ensuremath{-}x}{\mathrm{Sb}}_{x}{\mathrm{O}}_{6}$ $(0lxl0.9)$ to crystallize without antisite disorder in the tetragonally distorted perovskite structure (space group $I4∕mmm$). The ferrimagnetic behavior of the parent compound ${\mathrm{Sr}}_{2}{\mathrm{FeReO}}_{6}$ changes to antiferromagnetic upon Sb subst…

A Chemical Index Inspired by Biological Plastic Evolution:  Valence-Isoelectronic Series of Aromatics

2004

Plastic evolution is a new perspective of the evolutionary process conjugating the effect, on one hand, of the acquired characters and, on the other, of the relationships that emerge among the principle of evolutionary indeterminacy, the principle of morphologic determination, and natural selection. Plastic evolution is applied to design the coordination index Ic. Ic is used to characterize the valence-isoelectronic series of cyclopentadiene, benzene, toluene, and styrene and compared to charge indices for dipole moment. The parameters needed to calculate Ic are minus the standard enthalpy of formation T, molecular surface area S, and molecular weight W. With the exception of the O heteromo…

Insight Into The Spin-Vibronic Problem of a Mixed Valence Magnetic Molecular Cell for Quantum Cellular Automata.

2021

The effects of the vibronic coupling in quantum cellular automata (QCA) based on the square planar mixed valence (MV) molecular cells comprising four paramagnetic centers (spin cores) and two excess mobile electrons are analyzed in the important particular case when the Coulomb energy gap between the ground antipodal diagonal-type two-electron configurations and the excited side-type configurations considerably exceeds both the one-electron transfer parameter (strong U-limit) and the vibronic stabilization energy. Under such conditions the developed model involves the second-order double exchange, the Heisenberg-Dirac-Van Vleck (HDVV) exchange and the vibronic coupling of the excess electro…

Photoelectron spectra from first principles: from the many-body to the single-particle picture

2008

We derive a many-body method to evaluate photoelectron spectra of atoms, molecules and clusters from first principles. The excitation energies and the spectroscopic factors are calculated from the linear-response time-dependent density functional theory. The method is applied to noble metal anions, anionic clusters and to neutral small molecules. Our approach shows significant improvement over a simple single-particle treatment and gives an insight into the necessary conditions under which the single-particle picture holds. The consideration of the spectroscopic factor is shown to be crucial for the correct description of inner valence photoelectron peaks.

Magnetic Properties of Mixed-Valence Clusters: Theoretical Approaches and Applications

2003

Localization–Delocalization in Bridged Mixed-Valence Metal Clusters: Vibronic PKS Model Revisited

2015

Here we describe a new vibronic model of mixed valence (MV) dimer inspired by the conventional Piepho, Krausz, and Schatz (PKS) approach. We attempted to partially lift the main restriction of the PKS model dealing with the vibronically independent moieties of a MV molecule. The refined version of the PKS model in which the bridging ligands are included deals with the three main interactions: electron transfer (integral t0) related to the high-symmetric ligand configuration, on-site vibronic coupling (parameter υ) arising from the modulation of the crystal field on the metal sites by the breathing displacements of their nearest ligand surroundings, and intercenter vibronic coupling (paramet…

Exploration of the double exchange in quantum cellular automata: proposal for a new class of cells

2020

In this communication we propose to considerably extend the class of systems suitable as cells for quantum cellular automata by including magnetic quantum dots and molecular mixed valence dimers exhibiting double exchange. As distinguished from the previous works we propose to use not only charges as the information carriers but also spin degrees of freedom. In this context we focus on the two key points: (1) properties of the magnetic cell as reservoir for charges carrying binary information, and (2) identification of conditions under which spin degrees of freedom can be employed.

Probing the single-particle behavior above Sn132 via electromagnetic moments of Sb133,134 and N=82 isotones

2021

Magnetic and quadrupole moments of the $7/{2}^{+}$ ground state in $^{133}\mathrm{Sb}$ and the $({7}^{\ensuremath{-}})$ isomer in $^{134}\mathrm{Sb}$ have been measured by collinear laser spectroscopy to investigate the single-particle behavior above the doubly magic nucleus $^{132}\mathrm{Sn}$. The comparison of experimental data of the $7/{2}^{+}$ states in $^{133}\mathrm{Sb}$ and neighboring $N=82$ isotones to shell-model calculations reveals the sensitivity of magnetic moments to the splitting of the spin-orbit partners $\ensuremath{\pi}0{g}_{9/2}$ and $\ensuremath{\pi}0{g}_{7/2}$ across the proton shell closure at $Z=50$. In contrast, quadrupole moments of the $N=82$ isotones are insen…