Abstract
Ab initio total energy calculations are used to investigate the structural trends of equiatomic solid APb alloys (A=Li, Na, K). The NaPb bulk structure was assembled starting from a greatly expanded array of eight Na 4Pb 4 clusters per unit cell. The clusters were drawn together by shrinking the unit cell in stages and allowing full atomic relaxation at each stage. Charged Pb 4 tetrahedral units dominate the structural and electronic properties and these units are remarkably robust and insensitive to their alkali environment. The stability of the Pb 4 units diminishes as we progress from K to Li and leads to their absence in the LiPb alloy in accordance with experiment. The distance between Pb 4 units seems to be the critical factor responsible for the structural trends and the atomic size of the alkali determines this.
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