An Overview on the Methods Involved
Werner Lottermoser · 2017
The input of the DEN is based on structure factors stemming from X-ray, synchrotron or neutron diffractometry (cf. Sections 3.3.2 , 3.3.3 , 3.3.4 ). The aim is to gain an electric field gradient (cf. Chapter 2 ) that is consistent with the experimental one from single crystal Mössbauer spectroscopy SCMBS (cf. Sections 3.1.1 and 3.1.2 ) or nuclear magnetic/quadrupole resonance NMR/NQR (cf. Section 3.1.3 ) and the theoretical one from density functional theory DFT (cf. Section 3.2 ). Between all these methods different interactions exist, so it seems to be adequate to provide a graphical representation here ( Fig. 1.1 ). Figure 1.1 Functional scheme of the different methods involved at the evaluation of the electric field gradient efg as the common link of diffractometric, spectroscopic and density functional theory data. https://s3-euw1-ap-pe-df-pch-content-public-p.s3.eu-west-1.amazonaws.com/9781315196640/6bf3e800-cc06-43be-adf8-892f8d78b5a4/content/fig1_1_OB.tif"/>