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• W2553538434 endingPage "045701" @default.
• W2553538434 startingPage "045701" @default.
• W2553538434 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." @default.
• W2553538434 created "2016-11-30" @default.
• W2553538434 creator A5079321569 @default.
• W2553538434 date "2016-11-22" @default.
• W2553538434 modified "2023-09-25" @default.
• W2553538434 title "Ca- and Sc-based ternary AlB₂-like crystals: a first-principles study" @default.
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• W2553538434 doi "https://doi.org/10.1088/1361-648x/29/4/045701" @default.
• W2553538434 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27875328" @default.
• W2553538434 hasPublicationYear "2016" @default.
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