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

Jian Hua Xu; A. J. Freeman

doi:10.1103/PhysRevB.40.11927

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

Jian Hua Xu^*, A. J. Freeman

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

100 Scopus citations

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 language	English (US)
Pages (from-to)	11927-11930
Number of pages	4
Journal	Physical Review B
Volume	40
Issue number	17
DOIs	https://doi.org/10.1103/PhysRevB.40.11927
State	Published - Jan 1 1989

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Condensed Matter Physics

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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.",

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AU - Freeman, A. J.

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N2 - 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.

AB - 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.

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

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