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Electronic structure and properties of CoSi 2

1988; American Physical Society; Volume: 37; Issue: 18 Linguagem: Inglês

10.1103/physrevb.37.10623

1095-3795

L. F. Mattheiss, D. R. Hamann,

Advanced Materials Characterization Techniques

The energy-band structure and related electronic properties of cubic ${\mathrm{CoSi}}_{2}$ have been calculated self-consistently with the use of the linear augmented-plane-wave method. The results are qualitatively similar to those determined previously for ${\mathrm{NiSi}}_{2}$, assuming a rigid-band adjustment of the Fermi level. The ${\mathrm{CoSi}}_{2}$ Fermi surface is quite simple, consisting of three nested hole sheets centered at the Brillouin-zone origin. The calculated Fermi-surface dimensions and topology are in excellent agreement with the de Haas--van Alphen data of Newcombe and Lonzarich (preceding paper). The calculated Drude plasma energy and Fermi velocity are combined with the observed resistivity to estimate transport properties such as low-temperature carrier mean free paths (l\ensuremath{\approxeq}340 A\r{}). The kinematics of carrier transmission through Si/${\mathrm{CoSi}}_{2}$ interfaces and its dependence on interface orientation is analyzed in terms of the projected band structure.