Pressure effects on the electronic structure and superconducting critical temperature of Li sub(2)B sub(2)

We present the structural, electronic and superconducting properties of Li sub(2)B sub(2) under pressure within the framework of the density functional theory. The structural parameters, electronic band structure, phonon frequency of the E sub(2g) phonon mode and superconducting critical temperature...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2014-03, Vol.26 (11), p.1-7
Main Authors: Martinez-Guerra, E, Ortiz-Chi, F, Curtarolo, S, Coss, R de
Format: Article
Language:English
Subjects:
Borides
Condensed matter
Critical temperature
Electronics
Lattice vibration
Phonons
Reduction
Superconductivity
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Summary:We present the structural, electronic and superconducting properties of Li sub(2)B sub(2) under pressure within the framework of the density functional theory. The structural parameters, electronic band structure, phonon frequency of the E sub(2g) phonon mode and superconducting critical temperature T sub(c) were calculated for pressures up to 20 GPa. We predicted that the superconducting critical temperature of Li sub(2)B sub(2) is about 11 K and this decreases as pressure increases. We found that even though the lattice dynamics of the E sub(2g) phonon mode is similar to MgB sub(2), the reduction of the [sigma] -band density of states at Fermi level and the raising of the E sub(2g) phonon frequency with pressure were determinant to decrease [lambda] and consequently T sub(c).
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/26/11/115701