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We present a study of the sensitivity of the oxygen 1 s excitation spectrum to the details of the local atomic structure of liquid water by comparing results from first principles simulations based on ab initio molecular dynamics runs with different exchange and correlation functionals. Even though the local atomic structure predicted by the different simulation runs differ amongst each other, a detailed analysis of the site-by-site calculated spectra always leads to the same correlations between spectral shape and local atomic structure.

Heusler alloys are a property-rich class of materials, intensively investigated today from both theoretical and real-world application points of view. In this paper, we attempt to shed light on the role of electronic correlations in the Fe 2 MeAl group (where Me represents all 3d elements from Ti to Ni) of Heusler alloys. For this purpose, we have investigated the local moments of iron by means of the x-ray emission spectroscopy technique. To obtain numerical values of local moments, the K α -FWHM method has been employed for the first time. In every compound of the group, the presence of a local moment on the Fe atom was detected. As has been revealed, the values of these moments are temperature-independent, pointing to an insufficiency of a pure itinerant approach to magnetism in these alloys. We also comprehensively compare the usage of K β main lines and K α spectra as tools for the probing of local moments and point out the significant advantages of the latter.