Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2


Journal Article

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 initio 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. © 2006 The American Physical Society.

Full Text

Duke Authors

Cited Authors

  • Kolmogorov, AN; Curtarolo, S

Published Date

  • May 12, 2006

Published In

Volume / Issue

  • 73 / 18

Electronic International Standard Serial Number (EISSN)

  • 1550-235X

International Standard Serial Number (ISSN)

  • 1098-0121

Digital Object Identifier (DOI)

  • 10.1103/PhysRevB.73.180501

Citation Source

  • Scopus