Search results for "STATES"
showing 10 items of 1532 documents
2021
The present study was conducted with the aim of constructing and validating a short form of the Profile of Mood States (POMS). The POMS is a widely-applied measure for the assessment of an individual's mood. Thus, it is of great relevance for many research questions in clinical and social psychology. To develop the short scale, we first examined psychometric properties and found the optimal 16-item solution among all valid combinations of the full POMS in an exploratory subsample (n = 1,029) of our complete representative sample of the German general population. We then validated this model in a confirmatory subsample (n = 977). Additionally, we examined its invariance across age groups and…
Electronic and magnetic structure ofLa0.875Sr0.125MnO3calculated by means of hybrid density-functional theory
2007
We present the results of ab initio calculations on magnetic and electronic structures of La1�xSrxMnO3 at low doping, x =1/8. Using the B3LYP hybrid exchange-correlation functional within the framework of densityfunctional theory, we predict a ferromagnetic ground state for La0.875Sr0.125MnO3 in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound LaMnO3, for which we find in agreement with experiment the layered antiferromagnetic state to be the most stable one. The calculated density of states and bond population analysis suggest a tendency of formation of half-metallic spin states in the band gap of both structures.
BaCoO3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations
2021
Cobalt based perovskites have great potential for numerous applications. Contrary to a generally assumed hexagonal space group (SG P63/mmc) model as the ground state of BaCoO3 (BCO), our hybrid DFT calculations with B1WC density functional and the symmetry group–subgroup derived crystal structure model support the ground state of BCO to be indeed monoclinic, in agreement with recent experimental predictions [Chin et al., Phys. Rev. B, 2019, 100, 205139]. We found for the monoclinic BCO that the C-type anti-ferromagnetic low-spin (AFM LS) state (SG P2/c) is energetically only slightly more preferential at 0 K than the ferromagnetic (FM) LS state (SG C2/c). In turn, these monoclinic structure…
Mössbauer Emission Spectroscopy of Mixed-Valency after Nuclear Decay in Iron Complexes
1991
The population of anomalous spin states and aliovalent charge states of iron induced by the 57 Co(EC)57 Fe nuclear decay in polycristalline transition metal compounds was studied by means of Coincidence Mossbauer Emission Spectroscopy (CMES), that is Time-Differential Mossbauer Emission Spectroscopy (TDMES) as well as γ/Xray-Coincidence Mossbauer Emission Spectroscopy (γ/X-CMES). By use of time-integral Mossbauer emission spectroscopy (TIMES) we have observed anomalous high spin (S = 2) states of 57 Fe(II) in the system [57Co/Co(phen)3(ClO 4)2 with increasing intensities on lowering the temperature. With TDMES we followed quantitatively the high spin-low spin relaxation kinetics in this com…
Comparing the access conditions for minimum income support in four EU member states for national, EU and non-EU citizens
2019
This research analyses the conditions imposed on national, EU and non-EU citizens who wish to access minimum income (MI) benefits within four EU Member States, specifically within Finland, France, Ireland and Spain. The primary aim is to identify and compare the required MI access conditions. Furthermore, focus is given to the residence requisites, which are discussed in relation to relevant supranational regulations in order to detect possible multilevel implications. The paper concludes with the identification of different MI conditions, such as stricter age requisites in France and Spain. Moreover, the study of national cases allows for consideration of how the EU social protection floor…
First-principles calculations on surface hydroxyl impurities in BaF2
2012
Abstract OH − impurities located near the (1 1 1) BaF 2 surface have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Twenty surface OH − configurations were studied, and the hydroxyls located on the first surface layer are the energetically most favorable configurations. For the (1 1 1) BaF 2 surface atomic layers, the surface hydroxyls lead to a remarkable XY -translation and a dilating effect in the Z -direction, overcoming the surface shrinking effect in the perfect slab. Bond population analysis shows that the surface effect strengthens the covalency of surface OH − impurities. The studies on band structures and density of states (…
Isospin symmetry in $B(E2)$ values: Coulomb excitation study of ${}^{21}$Mg
2018
The $T_z$~=~$-\frac{3}{2}$ nucleus ${}^{21}$Mg has been studied by Coulomb excitation on ${}^{196}$Pt and ${}^{110}$Pd targets. A 205.6(1)-keV $\gamma$-ray transition resulting from the Coulomb excitation of the $\frac{5}{2}^+$ ground state to the first excited $\frac{1}{2}^+$ state in ${}^{21}$Mg was observed for the first time. Coulomb excitation cross-section measurements with both targets and a measurement of the half-life of the $\frac{1}{2}^+$ state yield an adopted value of $B(E2;\frac{5}{2}^+\rightarrow\frac{1}{2}^+)$~=~13.3(4)~W.u. A new excited state at 1672(1)~keV with tentative $\frac{9}{2}^+$ assignment was also identified in ${}^{21}$Mg. This work demonstrates large difference…
Structure of superheavy nuclei along decay chains of element 115
2014
[Introduction] A recent high-resolution α , X -ray, and γ -ray coincidence-spectroscopy experiment offered the first glimpse of excitation schemes of isotopes along α -decay chains of Z = 115. To understand these observations and to make predictions about shell structure of superheavy nuclei below 288 115, we employ two complementary mean-field models: the self-consistent Skyrme energy density functional approach and the macroscopic-microscopic Nilsson model. We discuss the spectroscopic information carried by the new data. In particular, candidates for the experimentally observed E 1 transitions in 276 Mt are proposed. We find that the presence and nature of low-energy E 1 transitions in w…
A Tunable, Fullerene‐Based Molecular Amplifier for Vibrational Circular Dichroism
2019
Abstract Vibrational circular dichroism (VCD) studies are reported on a chiral compound in which a fullerene C60 moiety is used as an electron acceptor and local VCD amplifier for an alanine‐based peptide chain. Four redox states are investigated in this study, of which three are reduced species that possess low‐lying electronic states as confirmed by UV/Vis spectroelectrochemistry. VCD measurements in combination with (TD)DFT calculations are used to investigate (i) how the low‐lying electronic states of the reduced species modulate the amplification of VCD signals, (ii) how this amplification depends on the distance between oscillator and amplifier, and (iii) how the spatial extent of the…