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

Publication ,  Journal Article
Kolmogorov, AN; Curtarolo, S
Published in: Physical Review B - Condensed Matter and Materials Physics
May 12, 2006

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.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

May 12, 2006

Volume

73

Issue

18

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Kolmogorov, A. N., & Curtarolo, S. (2006). Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2. Physical Review B - Condensed Matter and Materials Physics, 73(18). https://doi.org/10.1103/PhysRevB.73.180501
Kolmogorov, A. N., and S. Curtarolo. “Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2.” Physical Review B - Condensed Matter and Materials Physics 73, no. 18 (May 12, 2006). https://doi.org/10.1103/PhysRevB.73.180501.
Kolmogorov AN, Curtarolo S. Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2. Physical Review B - Condensed Matter and Materials Physics. 2006 May 12;73(18).
Kolmogorov, A. N., and S. Curtarolo. “Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2.” Physical Review B - Condensed Matter and Materials Physics, vol. 73, no. 18, May 2006. Scopus, doi:10.1103/PhysRevB.73.180501.
Kolmogorov AN, Curtarolo S. Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2. Physical Review B - Condensed Matter and Materials Physics. 2006 May 12;73(18).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

May 12, 2006

Volume

73

Issue

18

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences