Comparison of the electronic structure of a thermoelectric skutterudite before and after adding rattlers: An electron energy loss study

Prytz, Øystein; Sæterli, Ragnhild; Løvvik, Ole Martin; Taftø, J.

doi:10.1016/j.micron.2007.10.012

Cited by 4 publications

(6 citation statements)

References 20 publications

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“…Thus, both graphite and black phosphorus are systems where we should expect the muffin-tin approximation to break down. In comparison, the observed discrepancies between experiments and RSMS calculations are significantly larger than what has been reported for the phosphorus L edge in, for example, CoP 3 and NiP 3 [49,50]. Although these materials cannot be considered close-packed, they are significantly less open than black phosphorus, and both the edge features and their position in energy are accurately predicted by RSMS calculations.…”

Section: Comparisons Of the Experimental And Theoretical Conduction Bandmentioning

confidence: 58%

The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus

Prytz

Flage−Larsen²

2009

J. Phys.: Condens. Matter

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We study the electronic structure of black phosphorus by combining state-of-the-art density functional theory, multiple scattering calculations and electron energy loss spectroscopy. The hybrid functionals HSE03 and PBE0 are tested to investigate whether they give an improved description compared to the more traditional PZ-LDA and PBE-GGA functionals. These calculations are compared with investigations of the conduction band using electron energy loss spectroscopy and calculations based on the real-space multiple scattering approach, and previous determinations of the bandgap. The hybrid functional HSE03 gives an improved correspondence with these experiments. Comparisons of the calculated valence band with previous XPS studies yield acceptable agreement for the traditional functionals, while the results from the hybrid functionals are less satisfactory, since the hybrid functionals overestimate the valence band width significantly.

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Section: Comparisons Of the Experimental And Theoretical Conduction Bandmentioning

confidence: 58%

The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus

Prytz

Flage−Larsen²

2009

J. Phys.: Condens. Matter

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“…Unfortunately, this was not the case for the real-space multiple-scattering calculations performed using FEFF8. Even though the RSMS approach has previously been useful in interpreting experimental results, 33,34 we believe that the lack of proper description of the nonspherical contribution to the orbitals gives it limited applicability for complex oxides.…”

Section: Discussionmentioning

confidence: 99%

Charge-ordered spinel AlV2O4: High-energy-resolution EELS and computational studies

Prytz

Flage−Larsen

et al. 2012

Phys. Rev. B

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The electronic and magnetic structure of the charge-ordered spinel AlV 2 O 4 is studied using a combination of high-energy-resolution electron energy-loss spectroscopy and density functional theory. We find that the vanadium atoms have a fractional valence close to 2.4+ and display a charge and magnetic ordering consistent with previous reports. The oxygen K edge features a prominent prepeak indicative of a strong hybridization of O 2p and V 3d hole states. Experiments at high temperatures confirm a structural transition to a non-charge-ordered state, although no effects of this are observed in the spectra.

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“…In the filled skutterudite, however, the needed electrons are supplied by lanthanum in a 3+ state. However, this only supplies three out of the missing four electrons, which necessitates an increased contribution by the phosphorus atom and causes an large number of empty states just above the Fermi-level as observed in figure 1 [7]. The observed intensity variations can also be understood from differences in the lDOS of the three materials close to the Fermi-level.…”

Section: Resultsmentioning

confidence: 96%

“…This approach was recently used to investigate the 3d occupancy of transition metal atoms in skutterudites [6], while the present study focuses on the local density of states of phosphorus in the CoP 3 , NiP 3 and LaFe 4 P 12 skutterudites [7].…”

Section: Introductionmentioning

confidence: 99%

Investigations of Bonding in Skutterudites by Electron Energy-Loss Spectroscopy

et al. 2007

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The local electronic structure of phosphorus in the binary skutterudites CoP3 and NiP3, and in the filled skutterudite LaFe4P12 are studied using a combination of electron energy-loss spectroscopy and ab initio calculations. Relative to CoP3 we observe a filling of phosphorus s and d states in NiP3, while for LaFe4P12 increased EELS intensity indicates more empty s and d states close to the Fermi-level.

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Comparison of the electronic structure of a thermoelectric skutterudite before and after adding rattlers: An electron energy loss study

Cited by 4 publications

References 20 publications

The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus

The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus

Charge-ordered spinel AlV2O4: High-energy-resolution EELS and computational studies

Investigations of Bonding in Skutterudites by Electron Energy-Loss Spectroscopy

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