Electronic excitation spectra from ab initio band-structure results for LaMO(3) (M=Cr,Mn,Fe,Co,Ni)

Article

关键词: SEMICONDUCTOR-METAL TRANSITION;    SPIN-STATE TRANSITION;    PHOTOELECTRON-SPECTROSCOPY;    INSULATOR-TRANSITION;    NEUTRON-DIFFRACTION;    LACOO3;    PHOTOEMISSION;    LA1-XSRXMNO3;    OXIDES;    NIO;   

DOI  :  10.1103/PhysRevB.54.1622

来源: SCIE

【 摘 要 】

Mie present calculated electron excitation spectra fur the LaMO(3) series (M = Cr-Ni) obtained within ab initio band-structure calculations for the real geometric and magnetic structures. The calculated results show good agreement with thr experimentally obtained spectra. This suggests that the transition-metal-transition-metal interactions via the oxygen alum play an important role in determining the spectroscopic features and indicates a smaller value of U/t than has been believed so far. The present approach undermines the importance of multiplet interactions which otherwise play an important role within various single-impurity models.

【 授权许可】

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