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Ca- And Sc-based Ternary AlB

Ca- And Sc-based Ternary AlB

Leonidas Tsetseris

J Phys Condens Matter. 2017 Feb 1;29(4):045701.

PMID: 27875328

Abstract:

The aluminum diboride (AlB2) crystal structure comprises intercalated metal atoms between honeycomb sheets. In addition to metal diborides, which represent the most common family of AlB2-like structures, many more materials are known to crystallize in this geometry. Here we use first-principles calculations to probe the structural and electronic properties of several such systems. Specifically, we investigate the stability of various polymorphs of CaAuAs, CaAuP, CaCuP, ScAuGe, ScAuSi, Ca2AgSi3 and Ca2AuGe3 and find lattice parameters in excellent agreement with available experimental data. The analysis of densities of states and band structure diagrams show that all materials are metallic. However, the details of band dispersion vary significantly, from typical metals such as CaAuP, to almost semi-metallic behaviour in CaCuP.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP12041508	Aluminum diboride		12041-50-8	Price

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