Elektronische Struktur und Valenzbandspektren einiger metallischer Hartstoffe

Neckel, A.; Schwarz, K.; Eibler, R.; Rastl, P.; Weinberger, P.

doi:10.1007/978-3-7091-8422-6_20

Cited by 72 publications

(39 citation statements)

References 28 publications

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“…The effects of exchange and correlation are treated within the generalized-gradient-corrected local spin-density approximation using the parameterization scheme of Perdew et al [23]. [27] with the same core-to-valence matrix elements for the different spin-states. The core-hole and final state life-times and the instrumental resolution were simulated using a Lorentzian with a full-width-half-maximum (FWHM) of 0.32 eV, a variable Lorentzian broadening increasing from the Fermi level (E F ) and a 0.5 eV FWHM Gaussian, respectively.…”

Section: Methodsmentioning

confidence: 99%

Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy

Magnuson¹,

Butorin²,

Såthe³

et al. 2004

Europhys. Lett.

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The spin transition in LaCoO 3 is investigated by temperature-dependent resonant soft X-ray emission spectroscopy near the Co 2p absorption edges. This element-specific technique is more bulk sensitive with respect to the temperature induced spin-state of the Co 3+ ions in LaCoO 3 than other high-energy spectroscopic methods. The spin transition is interpreted and discussed with ab-initio density-functional theory within the fixed-spin moment method, which is found to yield consistent spectral functions to the experimental data. The spectral changes for LaCoO 3 as a function of temperature suggest a change in spin-state as the temperature is raised from 85 to 300 K while the system remains in the same spin state as the temperature is further increased to 510 K.

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Section: Methodsmentioning

confidence: 99%

Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy

Magnuson¹,

Butorin²,

Såthe³

et al. 2004

Europhys. Lett.

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“…The term 2) is the electrostatic force between the charge densities in cells a and b, and 3) is a surface integral. We therefore obtain the so called force-relation (17): (33) xc xc cut…”

Section: R5rmentioning

confidence: 99%

“…1). In 1976 Neckel and coworkers (33) presented self-consistent, Xcxenergy bands for the lighter monoxides ScO, TiO and VO at the observed lattice constants. These bands were about 30 per cent wider than those of Mattheiss, and Schwarz et al (34) used them to calculate K-and L-edge emission and absorption spectra which they found were in good agreement with the experimental results.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation

Andersen¹,

Skriver²,

Nohl³

et al. 1980

Pure and Applied Chemistry

239

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-We give an introduction to the so-called atomic sphere approximation (ASA) for describing and computing band structures and ground-state properties of closely packed crystals. The concepts of canonical bands, potential parameters and partial pressures are explained. As an example we discuss the band structures of the 3d-monoxides which exhibit ionic insulating-(CaO), metallic-(TiO and VO) and antiferromagnetic insulating (MnO) behaviour. The band structures have been calculated self-consistently as functions of the lattice constants and para-, ferro-, and antiferromagnetic spin-polarizations have been allowed for within the local approxi-! mation to the spin-density functional formalism. We find good agreement between the calculated and observed equilibrium lattice constants even for the antiferromagnetic Mott insulators (MnO through NiO) , despite our incorrect description of their ground state.

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“…These calculations, which involve a variety of techniques and approximations, have been reviewed by Nagel and Baun [ 11 and by Azaroff and Pease [2]. Since then, we note the work of Neckel et al [3], of Schwarz and Neckel [4], of Gupta and Freeman [ 51, and of Berenev et al [6].…”

Section: Introductionmentioning

confidence: 97%

“…This spectrum is also given by Nemnonov and Brytov [21], Ramqvist et al [22], Nemnonov et al [23,24], Romand et al [25], and Werfel et al 1261. tion, and RMT is the muffin-tin radius. The corresponding absorption spectra are given by similar equations as (1) and (2) after replacing the factor (E -Ec) 3 with 1/(E -Ec).…”

Section: Introductionmentioning

confidence: 99%

Calculations of X-Ray band spectra: Application to vanadium

Papaconstantopoulos

Nagel

Jones-Bjorklund³

2009

Int. J. Quantum Chem.

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Results of self-consistent band structure calculations are used to evaluate the K , L. and M x-ray emission and absorption spectra of vanadium metal. The K and L spectra are in generally good agreement with experiment in the overall shapes and widths. Variations between the calculations and measurements are similar in magnitude to variations between measured spectra from different laboratories. The calculated M spectra are too narrow, in poor agreement with experiment. The present one-electron approach appears inadequate for spectra in which significant interaction occurs between a weakly bound core-level vacancy and the partially filled d band.

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Elektronische Struktur und Valenzbandspektren einiger metallischer Hartstoffe

Cited by 72 publications

References 28 publications

Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy

Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy

Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation

Calculations of X-Ray band spectra: Application to vanadium

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Elektronische Struktur und Valenzbandspektren einiger metallischer Hartstoffe

Cited by 72 publications

References 28 publications

Spin transition in LaCoO 3 investigated by resonant soft X-ray emission spectroscopy

Spin transition in LaCoO 3 investigated by resonant soft X-ray emission spectroscopy

Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation

Calculations of X-Ray band spectra: Application to vanadium

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Product

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Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy

Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy