ترغب بنشر مسار تعليمي؟ اضغط هنا

Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni

36   0   0.0 ( 0 )
 نشر من قبل Liviu Chioncel
 تاريخ النشر 2014
  مجال البحث فيزياء
والبحث باللغة English




اسأل ChatGPT حول البحث

We compute the Compton profile of Ni using the Local Density Approximation of Density Functional Theory supplemented with electronic correlations treated at different levels. The total/magnetic Compton profiles show not only quantitative but also qualitative significant differences depending weather Hubbard corrections are treated at a mean field +U or in a more sophisticated dynamic way. Our aim is to discuss the range and capability of electronic correlations to modify the kinetic energy along specific spatial directions. The second and the fourth order moments of the difference in the Compton profiles are discussed as a function of the strength of local Coulomb interaction $U$.

قيم البحث

اقرأ أيضاً

We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence to dynami cal mean-field theory in the static limit is derived. The effects of strong correlations are studied along several paths in $(U,J)$ parameter space. Both experimental magnitude of MAE and direction of magnetization are predicted correctly near $U=1.9 eV$, $J=1.2 eV$ for Ni and $U=1.2 eV$, $J=0.8 eV$ for Fe. The modified one-electron spectra by strong correlations are emphasized in conjunction with magnetic anisotropy.
Adsorption of organic molecules on well-oriented single crystal coinage metal surfaces fundamentally affects the energy distribution curve of ultra-violet photoelectron spectroscopy spectra. New features not present in the spectrum of the pristine me tal can be assigned as interface states having some degree of molecule-substrate hybridization. Here it is shown that interface states having molecular orbital character can easily be identified at low binding energy as isolated features above the featureless substrate sp-plateau. On the other hand much care must be taken in assigning adsorbate-induced features when these lie within the d-band spectral region of the substrate. In fact, features often interpreted as characteristic of the molecule-substrate interaction may actually arise from substrate photoelectrons scattered by the adsorbates. This phenomenon is illustrated through a series of examples of noble-metal single-crystal surfaces covered by monolayers of large pi-conjugated organic molecules.
The uniaxial stress dependence of the band structure and the exciton-polariton transitions in wurtzite ZnO is thoroughly studied using modern first-principles calculations based on the HSE+G0W0 approach, k p modeling using the deformation potential f ramework, and polarized photoluminescence measurements. The ordering of the valence bands [A(G7), B(G9), C(G7)] is found to be robust even for high uniaxial and biaxial strains. Theoretical results for the uniaxial pressure coefficients and splitting rates of the A, B, and C valence bands and their optical transitions are obtained including the effects of the spin-orbit interaction. The excitonic deformation potentials are derived and the stress rates for hydrostatic pressure are determined based on the results for uniaxial and biaxial stress. In addition, the theory for the stress dependence of the exchange interaction and longitudinal-transversal splitting of the exciton-polaritons is developed using the basic exciton functions of the quasi-cubic approximation and taking the interaction between all exciton states into account. It is shown that the consideration of these effects is crucial for an accurate description of the stress dependence of the optical spectra in ZnO. The theoretical results are compared to polarized photoluminescence measurements of different ZnO substrates as function of uniaxial pressure and experimental values reported in the literature demonstrating an excellent agreement with the computed pressure coefficients.
Angle-resolved photoemission spectroscopy and Auger electron spectroscopy have been applied to study the intercalation process of silver underneath a monolayer of graphite (MG) on Ni(111). The room-temperature deposition of silver on top of MG/Ni(111 ) system leads to the islands-like growth of Ag on top of the MG. Annealing of the as-deposited system at temperature of 350-450 C results in the intercalation of about 1-2 ML of Ag underneath MG on Ni(111) independently of the thickness of pre-deposited Ag film (3-100 A). The intercalation of Ag is followed by a shift of the graphite-derived valence band states towards energies which are slightly larger than ones characteristic for pristine graphite. This observation is understood in terms of a weakening of chemical bonding between the MG and the substrate in the MG/Ag/Ni(111) system with a small MG/Ni(111) covalent contribution to this interaction.
Magnetic Compton scattering is an established tool for probing magnetism in ferromagnetic or ferrimagnetic materials with a net spin polarization. Here we show that, counterintuitively, {it non-magnetic} systems can also have a non-zero magnetic Comp ton profile, provided that space-inversion symmetry is broken. The magnetic Compton profile is antisymmetric in momentum and, if the inversion symmetry is broken by an electric-field switchable ferroelectric distortion, can be reversed using an electric field. We show that the underlying physics of the magnetic Compton profile and its electrical control are conveniently described in terms of $k$-space magnetoelectric multipoles, which are reciprocal to the real-space charge dipoles associated with the broken inversion symmetry. Using the prototypical ferroelectric lead titanate, PbTiO$_3$, as an example, we show that the ferroelectric polarization introduces a spin asymmetry in momentum space that corresponds to a pure $k$-space magnetoelectric toroidal moment. This in turn manifests in an antisymmetric magnetic Compton profile which can be reversed using an electric field. Our work suggests an experimental route to directly measuring and tuning hidden $k$-space magnetoelectric multipoles via their magnetic Compton profile.
التعليقات
جاري جلب التعليقات جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
mircosoft-partner

هل ترغب بارسال اشعارات عن اخر التحديثات في شمرا-اكاديميا