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

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

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.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::544c32154e705c0cc54f739447549218

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

Vacancies, disorder-induced smearing of the electronic structure, and its implications for the superconductivity of anti-perovskite MgC0.93Ni2.85

Autor: Stephen B Dugdale, Jonathan A. Duffy, David Billington, Thomas E. Millichamp, Nikolai D. Zhigadlo, Hazel A. Sparkes, David Ernsting, Rebecca A. Edwards, Sean Giblin, Jonathan W. Taylor

Publikováno v: Ernsting, David; Billington, David; Millichamp, Thomas E.; Edwards, Rebecca A.; Sparkes, Hazel A.; Zhigadlo, Nikolai; Giblin, Sean R.; Taylor, Jonathan W.; Duffy, Jonathan A.; Dugdale, Stephen B. (2017). Vacancies, disorder-induced smearing of the electronic structure, and its implications for the superconductivity of anti-perovskite MgC0.93Ni2.85. Scientific Reports, 7(10148), pp. 1-9. Nature Publishing Group 10.1038/s41598-017-09997-2
Scientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
Ernsting, D, Billington, D, Millichamp, T, Edwards, R A, Sparkes, H, Zhigadlo, ND, Giblin, S R, Taylor, J, Duffy, J & Dugdale, S 2017, ' Vacancies, disorder-induced smearing of the electronic structure, and its implications for the superconductivity of anti-perovskite MgC 0.93 Ni 2.85 ', Scientific Reports, vol. 7, 10148 . https://doi.org/10.1038/s41598-017-09997-2

The anti-perovskite superconductor MgC$_{0.93}$Ni$_{2.85}$ was studied using high-resolution x-ray Compton scattering combined with electronic structure calculations. Compton scattering measurements were used to determine experimentally a Fermi surfa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::058a22e4c69d708681f3d1401746f1c0
https://doi.org/10.1038/s41598-017-09997-2