4 papers
An investigation of the sensitivity of the Fermi surface to the treatment of exchange and correlation
E. I. Harris-Lee, A. D. N. James, S. B. Dugdale
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 shee…
Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
A. D. N. James, M. Sekania, S. B. Dugdale +1
We calculated the magnetic Compton profiles (MCPs) of Ni using density functional theory supplemented by electronic correlations treated within dynamical mean-field theory (DMFT).…
Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism
A. D. N. James, E. I. Harris-Lee, A. Hampel +2
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density fun…
Bulk and element specific magnetism of the medium and high entropy Cantor-Wu alloys
D. Billington, A. D. N. James, E. I. Harris-Lee +14
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 (NiFe…