LDA and GGA Investigations of Some Ground-State Properties and the Compton Profile of Copper with the All-Electron MAPW Method

Abstract

The electronic structure is self-consistently evaluated both in the local-density and the generalized-gradient approximations. The convergence with respect to the intrinsic parameters of the modified augmented plane-wave scheme is thoroughly investigated. Besides the Ar-core, the less-extended Ne-core and the most appropriate exchange-correlations functionals are considered. It is studied how some characteristic ground-state properties and the Compton profiles depend on these choices. Apart from the long wave limit of the Compton profiles, most of the other properties are found in good agreement with the experimental facts.

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

“…Several methods exist for calculating the EMD within DFT, with those based upon the Korringa-Kohn-Rostoker (KKR) [30][31][32] and linearised muffin-tin orbital (LMTO) [33] formalisms being two of the most common, whilst other groups maintain their own in-house codes for calculating the EMD within a full-potential DFT framework [34][35][36][37][38]. In these methods, projections of the EMD are generally obtained by either evaluating the EMD on a unique grid for each direction, or by calculating the EMD once on a certain grid, and interpolating the function on to a suitable set of points for the desired integration.…”

Special directions in momentum space. II. Hexagonal, tetragonal and trigonal symmetries

“…where (p) is the electron density in the extended momentum space p (Cooper et al, 2004). Although SDs have applications primarily in theoretical calculations (see Bross, 2005Bross, , 2012, they could also be utilized in some experiments: namely, from information on measured quantities along a few directions, one could determine these quantities in the whole momentum space, which, in the case of, for example, Compton scattering spectra, allows one to reconstruct (p). To the best of our knowledge, in experimental investigations SDs have been utilized only in reconstructing three-dimensional densities (p) from highresolution Compton scattering spectra for hexagonal close packed (h.c.p.)…”

Quantum Monte Carlo Compton profiles of solid and liquid lithium

“…7). We see that augmented planewave (APW) calculations 12,13,45,46 tend to reproduce the experimental Compton profiles better at low momenta than pseudopotential calculations.…”