Electronic structure and bonding in ternary Zintl phases: LiAlSi.

Christensen N.E.

The volume dependence of the total energy of LiAlSi compounds in three hypothetical cubic cF12 structures with F43m symmetry are calculated within the local-density approximation. Predictions of structural stability agree with observations. The bonding in the stable structure, where Al and Si form a zinc-blende substructure and Li and Al are arranged in a NaCl substructure, is characterized by strong covalent Al-Si bonds. The band structure is very similar to that of pure Si. Trends in the calculated physical properties of the series, Si, LiAlSi, LiAl, are discussed. Structural phase transitions and insulator-metal-insulator transitions in LiAlSi under pressure are predicted.

Physical Review B, 32 6490-7, 1985.

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