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

Jian Hua Xu, Arthur J Freeman

Research output: Contribution to journalArticlepeer-review

98 Citations (Scopus)

Abstract

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
Volume40
Issue number17
DOIs
Publication statusPublished - 1989

ASJC Scopus subject areas

  • Condensed Matter Physics

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