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- Boukhvalov D. W., Kurmaev E. Z. , Moewes A. , Zatsepin D. A., Cherkashenko V. M., Nemnonov S. N., Finkelstein L. D. , Yarmoshenko Yu. M., Neumann M., Dobrovitski V. V. , Katsnelson M. I. , Lichtenstein A. I. , Harmon B. N. , Kögerler P.
(författare)
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Electronic structure of magnetic molecules V15: LSDA+U calculations, X-ray emission and photoelectron spectra
- 2003
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Ingår i: Physical Review B. ; 67, s. 134408-
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Tidskriftsartikel (refereegranskat)
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| 4. |
- Boukhvalov, D. W., et al.
(författare)
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Electronic structure of a Mn-12 molecular magnet : Theory and experiment
- 2007
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 75:1, s. 014419-
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Tidskriftsartikel (refereegranskat)abstract
- We used site-selective and element-specific resonant inelastic x-ray scattering (RIXS) to study the electronic structure and the electron interaction effects in the molecular magnet [Mn12O12(CH3COO)(16)(H2O)(4)]center dot 2CH(3)COOH center dot 4H(2)O, and compared the experimental data with the results of local spin density approximation +U electron structure calculations which include the on-site Coulomb interactions. We found a good agreement between theory and experiment for the Coulomb repulsion parameter U = 4 eV. In particular, the p-d band separation of 1.8 eV has been found from the RIXS spectra, which is in accordance with the calculations. Similarly, the positions of the peaks in the XPS spectra agree with the calculated densities of p and d states. Using the results of the electronic structure calculations, we determined the intramolecular exchange parameters, and used them for diagonalization of the Mn-12 spin Hamiltonian. The calculated exchanges gave the correct ground state with the total spin S = 10.
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| 5. |
- Finkelstein, LD, et al.
(författare)
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Band approach to the excitation-energy dependence of x-ray fluorescence of TiO2
- 1999
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Ingår i: PHYSICAL REVIEW B-CONDENSED MATTER. - : AMERICAN PHYSICAL SOC. - 0163-1829. ; 60:4, s. 2212-2217
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Excitation-energy dependence of Ti L-2,L-3 soft x-ray emission spectra (XES) of a TiO2 single crystal is measured near Ti 2p threshold using tuneable synchrotron radiation at excitation energies E-exc = 458.2-476.9 eV. It is found that the emission spectr
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| 6. |
- Galakhov, AV, et al.
(författare)
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Influence of the Coulomb parameter U on partial densities of states of CuGeO3: Comparison with X-ray spectral data
- 2004
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Ingår i: European Physical Journal B. Condensed Matter and Complex Systems. - : Springer Science and Business Media LLC. - 1434-6028. ; 41:3, s. 295-300
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of the strongly Coulomb correlated cuprate CuGeO3 has been calculated by the local-density-approximation method (LDA+U). The parameter U was varied from 0 to 8 eV. The results of the band-structure calculations are compared with experimental data obtained by means of X-ray photoelectron and resonant X-ray emission spectroscopy methods (Cu Lalpha and O Kalpha X-ray emission spectra). It is established that a LDA+U calculation with U = 4 eV reproduces well the X-ray photoelectron and X-ray resonant emission spectral data.
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| 9. |
- Yablonskikh, M. V., et al.
(författare)
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On the bonding situation in TlCo2Se2
- 2006
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Ingår i: Journal of Physics: Condensed Matter. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 18, s. 1757-1768
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of TlCo2Se2 has been investigated by means of band structure calculations and x-ray photoelectron and emission spectroscopy (XPS and XES). The formation of the valence band is described in connection with calculations of partial densities of states of the valence band and Co Lα,β x-ray emission () aligned to the binding energy scale. The experimental results are in agreement with the calculated distribution of Co 3d states, which lie close to the Fermi level. The effect of Co–Se bonding is seen as satellite structures in the XPS Co 2p signals. Thermoelectric and Hall effect data as well as resistivity measurements show that TlCo2Se2 is metallic with electron holes as charge carriers with broadband mobility characteristics. The observed anisotropy of the resistivity in the ab plane and along c remains constant as a function of temperature, i.e. without signs of the magnetic ordering that occurs (TN~85 K). The results of local spin density functional calculations show ferromagnetic coupling within the cobalt plane as a result of direct magnetic interactions between the magnetic moments.
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