RESUMO
Charge transport processes at interfaces play a crucial role in many processes. Here, the first soft x-ray second harmonic generation (SXR SHG) interfacial spectrum of a buried interface (boron-Parylene N) is reported. SXR SHG shows distinct spectral features that are not observed in x-ray absorption spectra, demonstrating its extraordinary interfacial sensitivity. Comparison to electronic structure calculations indicates a boron-organic separation distance of 1.9 Å, with changes of less than 1 Å resulting in easily detectable SXR SHG spectral shifts (ca. hundreds of milli-electron volts).
RESUMO
In view of recent experimental reports of unexpected ferromagnetism in HfO(2) thin films, we carried out first-principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of intrinsic point defects. Ab initio electronic structure calculations using density functional theory show that isolated cation vacancy sites in HfO(2) lead to the formation of high-spin defect states. Furthermore these appear to be ferromagnetically coupled with a rather short range magnetic interaction, resulting in a ferromagnetic ground state for the whole system. More interestingly, the occurrence of these high-spin states and ferromagnetism is in the low symmetry monoclinic phase of HfO(2). This is radically different from other systems previously known to exhibit point defect ferromagnetism, warranting a closer look at the phenomenon.