TIGHT-BINDING PARAMETRIZATION OF 1ST-PRINCIPLES ELECTRONIC DISPERSION IN ORIENTATIONALLY DISORDERED ALPHA(3)C60

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关键词: METAL-DOPED C-60;    ALKALI-METAL;    K3C60;   

DOI  :  10.1103/PhysRevB.50.5689

来源: SCIE

【 摘 要 】

We derive numerical tight-binding hopping parameters to describe conduction-band dispersion in arbitrary orientational phases of A3C60. The parameters are obtained by direct Fourier inversion of the spectra from self-consistent electronic-structure calculations for K3C60 using the local-density approximation, including the effects of orientational dependence. Using these parameters, we reconsider several earlier investigations of the orientational ordering in A3C60; some of the earlier results are substantiated, while others are slightly modified.

【 授权许可】

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