Phys. Rev. Lett. 56, 528–531 (1986)Electronic structure and phase stability of LiZnAs: A half ionic and half covalent tetrahedral semiconductorReceived 1 November 1985; published in the issue dated 3 February 1986 The first electronic structure calculation of the ordered α, β, and γ cubic phases of an ‘‘interstitially filled tetrahedral compound’’ AIBIICV (where the BII and CV atoms occupy the normal zincblende sites and AI occupies one of the empty zincblende tetrahedral interstitial sites) reveals strongly covalent (BII-CV) and strongly ionic (AI-CV) bonds in the same structure, uperior cohesion relative to the III-V analog (GaAs), and semiconducting (α and β forms) as well as metallic (γ-form) behavior. © 1986 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.56.528
DOI:
10.1103/PhysRevLett.56.528
PACS:
71.25.Tn, 61.60.+m
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