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Issue 29, 2014
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New Be-intercalated hexagonal boron layer structure of BeB2

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Using a genetic algorithm method and first-principle calculations, we performed searches for low-energy crystal structures of BeB2. We found a new family of structures, where the B atoms form hexagonal layers intercalated by Be atoms. The lowest-energy structure has a formation energy of −99.47 meV per atom with 4 formula units in the unit cell, which is much more stable than the models proposed before. The formation energies of structures in the new structure family can be well described by an Ising-like model with “anti-ferromagnetic” coupling between the displacements of Be atoms from the mid-plane between two B layers. We also performed phonon calculations as well as electronic band structure calculations to verify the stability and investigate the electronic properties of the newly found structure.

Graphical abstract: New Be-intercalated hexagonal boron layer structure of BeB2

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Publication details

The article was received on 06 Jan 2014, accepted on 17 Mar 2014 and first published on 18 Mar 2014

Article type: Paper
DOI: 10.1039/C4RA00114A
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2014,4, 15061-15065
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    New Be-intercalated hexagonal boron layer structure of BeB2

    M. C. Nguyen, X. Zhao, C. Wang and K. Ho, RSC Adv., 2014, 4, 15061
    DOI: 10.1039/C4RA00114A

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