Momentum space anisotropy of electronic correlations in Fe and Ni: An analysis of magnetic Compton profiles

Chioncel, Liviu; Benea, D.; Ebert, H.; Marco, Igor Di; Minář, J.

doi:10.1103/physrevb.89.094425

Cited by 12 publications

(31 citation statements)

References 63 publications

(91 reference statements)

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“…Our results [43,47] Figure 3. In the upper panels (both left and right columns) the LSDA results are presented, while in the middle and lower panel the spectra obtained using LSDA+U and DMFT can be seen.…”

Section: Compton Difference Profilementioning

confidence: 49%

“…In the scattering process the photon transfers energy to the electron and the degree of energy loss is dependent on the scattering angle. The Compton scattering may provide complementary information to ARPES, in particular about the electronic correlations as we shall present below results from our recent publications [43,47,48].…”

Section: Lsda+dmft For Calculations Of Spectroscopic Propertiesmentioning

confidence: 99%

“…Although the computed anisotropy has in general a trend similar to the experimental spectra, it often displays larger amplitudes of oscillations in comparison with the measured profiles. For several transition metal elements such discrepancies are found in the low momentum region (Fe, Ni, V, Cr) [43,47,[51][52][53][54][55]. The amplitudes of the characteristic oscillations are determined by details of the fine structures of the momentum densities.…”

Section: Compton Difference Profilementioning

confidence: 99%

“…Alternatively DMFT can be used to account for the electronic correlations. In addition to the anisotropy profiles according to equation (12) we studied [43,47] the difference profiles taken along the same momentum direction with and without including electronic correlations:…”

Section: Compton Difference Profilementioning

confidence: 99%

“…On the computational side, the momentum space formulation allows to obtain the Compton profiles within the LSDA(+U/DMFT) [43,47,49] for many systems.…”

Section: Relativistic Effects Moments Of the Compton Profiles And Tomentioning

confidence: 99%

See 4 more Smart Citations

A self-consistent, relativistic implementation of the LSDA+DMFT method

Minář

Ebert²,

Chioncel

2017

Eur. Phys. J. Spec. Top.

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Abstract. In this review we report on developments and various applications of the combined Density Functional and Dynamical Mean-Field Theory, the so-called LSDA + DMFT method, as implemented within the fully relativistic KKR (Korringa-Kohn-Rostoker) band structure method. The KKR uses a description of the electronic structure in terms of the single-particle Green function, which allows to study correlation effects in ordered and disordered systems independently of its dimensionality (bulk, surfaces and nano-structures). We present self-consistent LSDA+DMFT results for the ground state and spectroscopic properties of transition metal elements and their compounds. In particular we discuss the spin-orbit induced orbital magnetic moments for Fe xNi1−x disordered alloys, the magnetic Compton profiles of fcc Ni and the angle-resolved photoemission spectroscopy (ARPES) spectra for gallium manganese arsenide dilute magnetic semiconductors. For the (GaMn)As system a direct comparison with the experimental ARPES spectra demonstrates the importance of matrix element effects, the presence of the semi-infinite surface and the inclusion of layer-dependent self-energies.

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Section: Compton Difference Profilementioning

confidence: 49%

Section: Lsda+dmft For Calculations Of Spectroscopic Propertiesmentioning

confidence: 99%

Section: Compton Difference Profilementioning

confidence: 99%

Section: Compton Difference Profilementioning

confidence: 99%

“…On the computational side, the momentum space formulation allows to obtain the Compton profiles within the LSDA(+U/DMFT) [43,47,49] for many systems.…”

Section: Relativistic Effects Moments Of the Compton Profiles And Tomentioning

confidence: 99%

See 3 more Smart Citations

A self-consistent, relativistic implementation of the LSDA+DMFT method

Minář

Ebert²,

Chioncel

2017

Eur. Phys. J. Spec. Top.

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Local electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation

Ceeh

Weber

Böni

et al. 2016

Sci Rep

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We employ a positron annihilation technique, the spin-polarized two-dimensional angular correlation of annihilation radiation (2D-ACAR), to measure the spin-difference spectra of ferromagnetic nickel. The experimental data are compared with the theoretical results obtained within a combination of the local spin density approximation (LSDA) and the many-body dynamical mean-field theory (DMFT). We find that the self-energy defining the electronic correlations in Ni leads to anisotropic contributions to the momentum distribution. By direct comparison of the theoretical and experimental results we determine the strength of the local electronic interaction U in ferromagnetic Ni as 2.0 ± 0.1 eV.

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Calculating electron momentum densities and Compton profiles using the linear tetrahedron method

Ernsting

Billington

Haynes

et al. 2014

J. Phys.: Condens. Matter

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A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

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Momentum space anisotropy of electronic correlations in Fe and Ni: An analysis of magnetic Compton profiles

Abstract: The total and magnetically resolved Compton profiles are analyzed within the combined density

Cited by 12 publications

References 63 publications

A self-consistent, relativistic implementation of the LSDA+DMFT method

A self-consistent, relativistic implementation of the LSDA+DMFT method

Local electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation

Calculating electron momentum densities and Compton profiles using the linear tetrahedron method

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