Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 29, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/29/4/045701
Keywords
ab initio; layered materials; precursors; two-dimensional; topotactic; semimetals
Categories
Funding
- Cy-Tera Project [NEA YPi ODeltaOMH/SigmaTPATH/0308/31]
- European Regional Development Fund
- Republic of Cyprus through the Research Promotion Foundation
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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.
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