| 1. |
- Grechnev, G. E., et al.
(författare)
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Anisotropy of magnetic properties of Fe1+y Te
- 2014
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 26:43, s. 436003-
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Tidskriftsartikel (refereegranskat)abstract
- The magnetic properties of Fe1+y Te single crystals (y similar or equal to 0.1 divided by 0.18) were studied at temperatures 4.2 divided by 300 K. At an ambient pressure, with decreasing temperature a drastic drop in chi(T) was confirmed at T similar or equal to 60 divided by 65 K, which appears to be closely related to the antiferromagnetic (AFM) ordering. It is found that the magnitudes of the anisotropy of magnetic susceptibility Delta chi. in the AFM phase are close in the studied samples, whereas the sign of the anisotropy apparently depends on the small variations of the excess iron y in Fe1+y Te samples. The performed DFT calculations of the electronic structure and magnetic properties for the stoichiometric FeTe compound indicate the presence of frustrated AFM ground states. There are very close energies and magnetic moments for the double stripe configurations, with the AFM axes oriented either on the basal plane or along the [0 0 1] direction. Presumably, both these configurations can be realized in Fe1+y Te single crystals, depending on the variations of the excess iron. This can provide different signs of magnetic anisotropy in the AFM phase, presently observed in the Fe1+y Te samples. For these types of AFM configuration, the calculations for the FeTe values of Delta chi are consistent with our experimental data.
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| 2. |
- Grechnev, G. E., et al.
(författare)
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Electronic structure and magnetic properties of RNi5-xCux alloys (R=Y, La, Ce)
- 2006
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Ingår i: Low temperature physics (Woodbury, N.Y., Print). - : AIP Publishing. - 1063-777X .- 1090-6517. ; 32:12, s. 1140-1146
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Tidskriftsartikel (refereegranskat)abstract
- A study is made of the electronic structure and magnetic properties of RN5-xCux alloys (R = Y, La, Ce). The influence of substitution of nickel by copper on the features of the band structure and behavior of the magnetic susceptibility of these alloys is investigated. An analysis is made of the electronic states and interactions responsible for the magnetic properties of RNi5-xCux alloys.
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| 3. |
- Baranovskiy, A. E., et al.
(författare)
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Electronic structure, bulk and magnetic properties of MB6 and MB12 borides
- 2007
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Ingår i: Journal of Alloys and Compounds. - : Elsevier BV. - 0925-8388 .- 1873-4669. ; 442:1-2, s. 228-230
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Tidskriftsartikel (refereegranskat)abstract
- The bulk and magnetic properties of MB6 and MB12 were investigated on the basis of first principles electronic structure calculations. The elastic constants were measured for ZrB12, HoB12, ErB12, TmB12, LuB12, YB6 and LaB6 compounds at low temperatures. The calculated equations of states and balanced crystal orbital overlap populations have allowed to analyse bonding and magnetic properties of MB6 and MB12 .
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| 4. |
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| 5. |
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| 6. |
- Grechnev, G. E., et al.
(författare)
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Electronic structure and bulk properties of MB6 and MB12 borides
- 2008
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Ingår i: Low temperature physics (Woodbury, N.Y., Print). - : AIP Publishing. - 1063-777X .- 1090-6517. ; 34:11, s. 921-929
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Tidskriftsartikel (refereegranskat)abstract
- Ab initio band structure calculations are carried out for the higher borides MB6 and MB12. High-precision measurements of the elastic constants are performed for the compounds ZrB12, HoB12, ErB12, TmB12, LuB12, YB6 and LaB6 at low temperatures. The bulk properties of the borides are analyzed on the basis of the calculated equations of states and balanced crystal orbital overlap populations. Our calculations indicate that hexaborides with divalent metals, CaB6, SrB6, BaB6, and YbB6, are semiconductors with small energy gaps. The metallic MB6 hexaborides with trivalent M atoms are found to possess larger bulk moduli values. For dodecaborides the bulk moduli are found to be higher for MB12 with increased filling of the conduction band (ZrB12, HfB12, UB12) in comparison with M3+B12 compounds. The total energy calculations for different magnetic configurations in YbB12 point to the possibility of antiferromagnetic coupling between Yb3+ ions.
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| 7. |
- Thunström, P, et al.
(författare)
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Multiplet effects in the electronic structure of intermediate-valence compounds
- 2009
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:16, s. 165104-
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Tidskriftsartikel (refereegranskat)abstract
- We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted.
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| 8. |
- Baranovskiy, A.E., et al.
(författare)
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Electronic structure and magnetic properties of GdM$_2$ compounds
- 2003
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Ingår i: Journal of Magnetism and Magnetic Materials. ; 258, s. 520-
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Tidskriftsartikel (refereegranskat)abstract
- Electronic structure calculations are carried out for the ferromagnetic GdM2 compounds (M=Mg, Al, Fe, Co, Ni, Rh, Ir, Pt). By using the calculated susceptibilities, densities of electronic states, and exchange parameters, the Curie temperatures were evaluated for these compounds in the framework of a modified molecular-field approach. The calculated magnetic ordering temperatures appeared to be in improved agreement with experimental data, in contrast to the results obtained within a conventional mean-field theory.
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| 9. |
- Di Marco, Igor, et al.
(författare)
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gamma-Mn at the border between weak and strong correlations
- 2009
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Ingår i: European Physical Journal B. - : Springer Science and Business Media LLC. - 1434-6028 .- 1434-6036. ; 72:4, s. 473-478
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Tidskriftsartikel (refereegranskat)abstract
- We investigate the role of magnetic fluctuations in the spectral properties of paramagnetic gamma-Mn. Two methods are employed. The Local Density Approximation plus Dynamical Mean-Field Theory together with the numerically exact quantum Monte-Carlo solver is used as a reference for the spectral properties. Then the same scheme is used with the computationally less demanding perturbative spin-polarized fluctuation-exchange solver in combination with the Disordered Local Moment approach, and photoemission spectra are calculated within the one-step model. It is shown that the formation of local magnetic moments in gamma-Mn is very sensitive to the value of Hund's exchange parameter. Comparison with the experimental photoemission spectra demonstrates that gamma-Mn is a strongly correlated system, with the Hubbard band formation, which cannot be described by the perturbative approach. However, minor change of parameters would transform it into a weakly correlated system.
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| 10. |
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