373 research outputs found
First principles study of local electronic and magnetic properties in pure and electron-doped NdCuO
The local electronic structure of Nd2CuO4 is determined from ab-initio
cluster calculations in the framework of density functional theory.
Spin-polarized calculations with different multiplicities enable a detailed
study of the charge and spin density distributions, using clusters that
comprise up to 13 copper atoms in the CuO2plane. Electron doping is simulated
by two different approaches and the resulting changes in the local charge
distribution are studied in detail and compared to the corresponding changes in
hole doped La2CuO4. The electric field gradient (EFG) at the copper nucleus is
investigated in detail and good agreement is found with experimental values. In
particular the drastic reduction of the main component of the EFG in the
electron-doped material with respect to LaCuO4 is explained by a reduction of
the occupancy of the 3d3z^2-r^2 atomic orbital. Furthermore, the chemical
shieldings at the copper nucleus are determined and are compared to results
obtained from NMR measurements. The magnetic hyperfine coupling constants are
determined from the spin density distribution
Pengaruh Latihan Peregangan Terhadap Fleksibilitas Lansia
: Flexibilityis the ability of a joint, muscles, and ligaments around it to move free lyandcomfortably in the space for the expected maximum. Flexibility is influenced by many factors. These factors are the muscles, tendons, ligaments, age, gender, body temperature and joint structure. Less flexibility may lead toa slower movement and injury pronetomuscles, ligaments, andothertissues. With increasing age, the person's flexibility will reduce. The best way to increase the flexibility is stretching exercises. This study aimed to find the effect of stretching exercises for flexibility among the eldery. This was an experimental field study with pre-post test design. Samples were 30 elderly people who were in BPLU Senjah Cerah, Paniki Bawah. Samples were measured by using a goniometer flexibility before doing stretching exercises. After stretching exercises for 3 weeks, they were measured again with the goniometer. The results showed that stretching influenced the flexibility of the elderly (p0.05). Conclusion: Stretching exercises can improve joint flexibility
Density functional electronic spectrum of the cluster and possible local Jahn-Teller distorsions in the La-Ba-Cu-O superconductor
We present a density functional theory (DFT) calculation in the generalized
gradient approximation to study the possibility for the existence of
Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the
La-Ba-Cu-O superconducting system. We performed the calculation and
correspondingly group theory classification of the electronic ground state of
the CuO elongated octahedra cluster, immersed in a background
simulating the superconductor. Part of the motivation to do this study is that
the origin of the apical deformation of the CuO cluster is not
due to a pure JT effect, having therefore a non {\it a priori} condition to
remove the degeneracy of the electronic ground state of the parent regular
octahedron. We present a comparative analysis of the symmetry classified
electron spectrum with previously reported results using unrestricted
Hartree-Fock calculations (UHF). Both the DFT and UHF calculations produced a
non degenerate electronic ground state, not having therefore the necessary
condition for a pure JT effect. However, the appearance of a degenerate E
state near to the highest occupied molecular orbital in the DFT calculation,
suggests the possibility for a PJT effect responsible for a local distortion of
the oxidized CuO cluster.Comment: 12 pages, 3 figures, submitted to International Journal of Modern
Physics B (IJMPB
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