Band filling and structural stability of cubic trialuminides: YAl3, ZrAl3, and NbAl3

Jian Hua Xu, Arthur J Freeman

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The electronic structure and the structural stability of the trialuminides YAl3, ZrAl3, and NbAl3 in the cubic L12 and tetragonal D022 structures were investigated by means of the total-energy all-electron self-consistent linear muffin-tin orbitals (LMTO) method. The variation of the stability across the constituent transition-metal series can be understood simply in terms of the band filling of the bonding states. And surprisingly, the simple rigid-band approximation appears adequate to describe the structural stability of these (p-d covalent) trialuminides.

Original languageEnglish
Pages (from-to)11927-11930
Number of pages4
JournalPhysical Review B
Issue number17
Publication statusPublished - 1989


ASJC Scopus subject areas

  • Condensed Matter Physics

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