Physics – Condensed Matter – Materials Science
Scientific paper
2006-03-10
Phys. Rev. B 73, 180501(R) (2006)
Physics
Condensed Matter
Materials Science
5 pages, 4 figures, submitted to Phys. Rev. B
Scientific paper
10.1103/PhysRevB.73.180501
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable phases with a never seen prototype; such predictions do not always follow rational strategies. While performing ab initioa data mining of intermetallic compounds we made an unexpected discovery: even in such a well-studied class of systems as metal borides there are previously unknown layered phases comparable in energy to the existing ones. With ab initio calculations we show that the new metal-sandwich (MS) lithium monoboride phases are marginally stable under ambient conditions but become favored over the known stoichiometric compounds under moderate pressures. The MS lithium monoboride exhibits electronic features similar to those in magnesium diboride and is expected to be a good superconductor.
Curtarolo Stefano
Kolmogorov Aleksey N.
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