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Impact of electron correlations on the k-resolved electronic structure of PdCrO2 revealed by Compton scattering

Autor: A D N James, D Billington, S B Dugdale

Publikováno v: Electronic Structure. 5:025002

Delafossite PdCrO2 is an intriguing material which displays nearly-free electron and Mott insulating behaviour in different layers. Both angle-resolved photoemission spectroscopy (ARPES) and Compton scattering measurements have established a hexagona

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b9f06112e8d0da6fd7e4e840b1058ad7
https://doi.org/10.1088/2516-1075/acd28d

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Local electron correlation effects on the fermiology of the weak itinerant ferromagnet ZrZn2

Autor: Wenhan Chen, A D N James, S B Dugdale

Publikováno v: Electronic Structure. 4:045002

The Fermi surface topology plays an important role in the macroscopic properties of metals. It can be particularly sensitive to electron correlation, which appears to be especially significant for the weak itinerant ferromagnet ZrZn2. Here, we look a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0feaf603847cda4a09d28d9a6cfcf0b
https://doi.org/10.1088/2516-1075/ac9d79

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Sensitivity of the Fermi surface to the treatment of exchange and correlation

Autor: Stephen B Dugdale, Eddie I Harris-Lee, Alyn D N James

Publikováno v: Physical Review B. 103

The group V and VI transition metals share a common Fermi surface feature of hole ellipsoids at the $N$ point in the Brillouin zone. In clear contrast to the other Fermi surface sheets, which are purely of $d$ character, these arise from a band that

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0549ae473cc699ba207c14f8ebb373e1
https://doi.org/10.1103/physrevb.103.235144

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Wave functions, electronic localization, and bonding properties for correlated materials beyond the Kohn-Sham formalism

Autor: Stephen B Dugdale, Markus Aichhorn, Eddie I Harris-Lee, Alyn D N James, Alexander Hampel

Publikováno v: James, A D N, Harris-Lee, E I, Hampel, A, Aichhorn, M & Dugdale, S B 2021, ' Wave functions, electronic localization, and bonding properties for correlated materials beyond the Kohn-Sham formalism ', Physical Review B, vol. 103, no. 3, 035106 . https://doi.org/10.1103/PhysRevB.103.035106

Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron-electron correlation effects that are missing in current density functional theory (DFT) calculations. However, there has been relatively littl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e13e4e1df587ba01b3cef9eeea130cf
https://research-information.bris.ac.uk/ws/files/263827242/PhysRevB.103.035106.pdf

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Momentum Density Spectroscopy of Pd: Comparison of 2D-ACAR and Compton Scattering Using a New 1D-to-2D Reconstruction Method

Autor: Stephen B Dugdale, Josef Ketels, Michael Leitner, Christoph Hugenschmidt, David Billington

Publikováno v: Ketels, J, Billington, D P, Dugdale, S B, Leitner, M & Hugenschmidt, C 2021, ' Momentum density spectroscopy of Pd : Comparison of 2D-ACAR and Compton scattering using a 1D-to-2D reconstruction method ', Physical Review B, vol. 104, no. 7, 075160 . https://doi.org/10.1103/PhysRevB.104.075160

Two-dimensional angular correlation of annihilation radiation (2D-ACAR) and Compton scattering are both powerful techniques to investigate the bulk electronic structure of crystalline solids through the momentum density of the electrons. Here we appl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f48bcfd29fc024e363965f03791fd0f5

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Bulk and element-specific magnetism of medium-entropy and high-entropy Cantor-Wu alloys

Autor: Jonathan W. Taylor, Sai Mu, Daniel A. Lagos, Yoshinori Kotani, Tota Nakamura, G. M. Stocks, N. Tsuda, Kentaro Toyoki, German D. Samolyuk, Daniel O'Neill, David Billington, Alyn D N James, Jonathan A. Duffy, Hongbin Bei, Sean Giblin, Stephen B Dugdale, Eddie I Harris-Lee

Publikováno v: Physical Review B. 102

Magnetic Compton scattering, x-ray magnetic circular dichroism spectroscopy, and bulk magnetometry measurements are performed on a set of medium- (NiFeCo and NiFeCoCr) and high-entropy (NiFeCoCrPd and NiFeCoCrMn) Cantor-Wu alloys. The bulk spin momen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5218edadb0415fc5bc28f25fd4ee891b
https://doi.org/10.1103/physrevb.102.174405

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Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory

Autor: Liviu Chioncel, Stephen B Dugdale, M Sekania, Alyn D N James

Publikováno v: James, A D N, Sekania, M, Dugdale, S B & Chioncel, L 2021, ' Magnetic Compton profiles of Ni beyond the one-particle picture: Numerically exact and perturbative solvers of dynamical mean-field theory ', Physical Review B, vol. 103, no. 11, 115144 . https://doi.org/10.1103/PhysRevB.103.115144

We calculated the magnetic Compton profiles (MCPs) of Ni using density functional theory supplemented by electronic correlations treated within dynamical mean-field theory (DMFT). We present comparisons between the theoretical and experimental MCPs.

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Comment on 'Magnetic Compton scattering study of Laves phase ZrFe2 and Sc doped ZrFe2: Experiment and Green function based relativistic calculations' by Bhatt et al

Autor: Stephen B Dugdale, Grazyna Kontrym-Sznajd

Publikováno v: Kontrym-Sznajd, G & Dugdale, S 2019, ' Comment on “Magnetic Compton scattering study of Laves phase ZrFe 2 and Sc doped ZrFe 2 : Experiment and Green function based relativistic calculations” by Bhatt et al. ', Journal of Magnetism and Magnetic Materials, vol. 475, pp. 798-800 . https://doi.org/10.1016/j.jmmm.2018.07.023

We show how to calculate isotropic Compton profiles from sets of profiles along so-called “special directions” in the Brillouin zone computed from density-functional theory calculations, with reference to a recent paper by Bhatt et al. We present

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cec4517b897f16375c1098efc9140e8
https://doi.org/10.1016/j.jmmm.2018.07.023

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Enhanced superconductivity in the high pressure phase of SnAs studied from first principles

Autor: G. Vaitheeswaran, P. V. Sreenivasa Reddy, Tom Millichamp, Stephen B Dugdale, V. Kanchana

Publikováno v: Reddy, P V S, Kanchana, V, Millichamp, T E, Vaitheeswaran, G & Dugdale, S B 2017, ' Enhanced superconductivity in the high pressure phase of SnAs studied from first principles ', Physica B: Condensed Matter, vol. 505, pp. 33-40 . https://doi.org/10.1016/j.physb.2016.10.026

First principles calculations are performed using density functional theory and density functional perturbation theory for SnAs. Total energy calculations show the first order phase transition from an NaCl structure to a CsCl one at around 37 GPa, wh

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dcd148b58cf0cded639186caa8fcdf8e
https://doi.org/10.1016/j.physb.2016.10.026

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Electron–phonon superconductivity in BaSn5

Autor: David Ernsting, David Billington, Stephen B Dugdale, Thomas E. Millichamp

Publikováno v: Billington, D, Ernsting, D, Millichamp, T & Dugdale, S 2015, ' Electron–phonon superconductivity in BaSn5 ', Philosophical Magazine, vol. 95, no. 15, pp. 1728-1737 . https://doi.org/10.1080/14786435.2015.1040480

First-principles calculations of the electronic structure and phonon dispersion relation of the superconducting compound were performed. This has allowed the calculation of the electron–phonon matrix elements from which the electron–phonon coupli

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1cf489c9dc7b2b6557d719d40382dc50
https://doi.org/10.1080/14786435.2015.1040480

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