Transition metal<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>d</mml:mi></mml:math>-band occupancy in skutterudites studied by electron energy-loss spectroscopy

Prytz, Øystein; Taftø, J.; Ahn, Channing C.; Fultz, B.

doi:10.1103/physrevb.75.125109

Cited by 10 publications

(10 citation statements)

References 31 publications

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“…It is furthermore supported by the results from X-ray fluorescence experiments and band structure calculations by Kurmaev et al (2004) that indicate an increase in the population of the 3d states on Co (to 7.36 e) in CoSb 3 compared to that of pure Co ($7 e). However, it is in contradiction with the findings of Prytz et al (2007), who report an emptying of the 3d shells ($3d 8.0 ) with respect to elemental Co ($3d 8.3 4s 0.7 ) which they attribute to d 2 sp 3 hybridization in accordance with the Dudkin model. It is also in opposition to Anno et al (2000), who suggest a charge transfer from Co to Sb, as well as Grosvenor et al (2006), who determine the atomic charges to be +3 e for Co and À1 e for Sb, leading to the often-assumed t 6 2g e 0 g configuration of the Co(3d) orbitals.…”

Section: Structure and Bonding In Cosbcontrasting

confidence: 94%

Comparative study of X-ray charge-density data on CoSb₃

Schmøkel¹,

Bjerg²,

Larsen³

et al. 2013

Acta Crystallogr A Found Crystallogr

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CoSb3 is an example of a highly challenging case for experimental charge-density analysis due to the heavy elements (suitability factor of ~0.01), the perfect crystallinity and the high symmetry of the compound. It is part of a family of host-guest structures that are potential candidates for use as high-performance thermoelectric materials. Obtaining and analysing accurate charge densities of the undoped host structure potentially can improve the understanding of the thermoelectric properties of this family of materials. In a previous study, analysis of the electron density gave a picture of covalent Co-Sb and Sb-Sb interactions together with relatively low atomic charges based on state-of-the-art experimental and theoretical data. In the current study, several experimental X-ray diffraction data sets collected on the empty CoSb3 framework are compared in order to probe the experimental requirements for obtaining data of high enough quality for charge-density analysis even in the case of very unsuitable crystals. Furthermore, the quality of the experimental structure factors is tested by comparison with theoretical structure factors obtained from periodic DFT calculations. The results clearly show that, in the current study, the data collected on high-intensity, high-energy synchrotron sources and very small crystals are superior to data collected at conventional sources, and in fact necessary for a meaningful charge-density study, primarily due to greatly diminished effects of extinction and absorption which are difficult to correct for with sufficient accuracy.

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Section: Structure and Bonding In Cosbcontrasting

confidence: 94%

Comparative study of X-ray charge-density data on CoSb₃

Schmøkel¹,

Bjerg²,

Larsen³

et al. 2013

Acta Crystallogr A Found Crystallogr

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“…These transitions therefore probe the density of empty 3d states. The integrated intensity of the L edges has previously been used to monitor charge transfer effects, 15,16 while the ratio of the L 3 to L 2 intensity can furthermore be used to determine the formal oxidation state of transition metals. 12,[17][18][19] We also investigate the oxygen 1s → 2p transitions (K edge), which probes the density of empty 2p states.…”

Section: B Electron Energy-loss Spectroscopymentioning

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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“…Considering the occupancy of this iron atom shell, which is known from the sources [31][32][33], it is possible to estimate the effective charge change during the FeCr 15 B 15 alloy crystallization as 1 electron.…”

Section: Resultsmentioning

confidence: 99%

D-shell of iron atom of the amorphous FeCr₁₅B₁₅alloy effective charge change during the crystallization

Khmelevsky

Funtikov

Aksenenko

et al. 2017

Mechanics & Industry

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An amorphous metal alloy of the FeCrB system was studied during the crystallization by thermal annealing. Such an alloy is a perspective candidate for the role of an intermediate layer in multilayer covering for cutting tools. By the using of the thermoelectric voltage measurement, positron annihilation spectroscopy, and X-ray photoelectron spectroscopy, the conjoint research was performed for the study of the conduction and delectron band state in the amorphous metallic alloy FeCr 15 B 15 , which intersects each other by the energy. The results of all the studies agree with each other and indicate the change in the effective charge of the d-shell by 1 electron during crystallization.

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Transition metald-band occupancy in skutterudites studied by electron energy-loss spectroscopy

Cited by 10 publications

References 31 publications

Comparative study of X-ray charge-density data on CoSb₃

Comparative study of X-ray charge-density data on CoSb₃

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

D-shell of iron atom of the amorphous FeCr₁₅B₁₅alloy effective charge change during the crystallization

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Transition metald-band occupancy in skutterudites studied by electron energy-loss spectroscopy

Cited by 10 publications

References 31 publications

Comparative study of X-ray charge-density data on CoSb3

Comparative study of X-ray charge-density data on CoSb3

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

D-shell of iron atom of the amorphous FeCr15B15alloy effective charge change during the crystallization

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Comparative study of X-ray charge-density data on CoSb₃

Comparative study of X-ray charge-density data on CoSb₃

D-shell of iron atom of the amorphous FeCr₁₅B₁₅alloy effective charge change during the crystallization