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 the correct formula and demonstrate the power of special directions, highlighting the importance of carefully choosing directions and using the correct weights in obtaining accurate isotropic profiles.
- Compton scattering
- Special directions in the Brillouin zone
FingerprintDive into the research topics of '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.'. Together they form a unique fingerprint.
Polly E Eccleston (Other), Simon H Atack (Other) & D A G Williams (Manager)