Physics – Condensed Matter – Superconductivity
Scientific paper
2006-07-25
PUBLISHED: Phys. Rev. B 74, 224507 (2006)
Physics
Condensed Matter
Superconductivity
14 pages, 15 figures
Scientific paper
10.1103/PhysRevB.74.224507
We have recently identified metal-sandwich (MS) crystal structures and shown with ab initio calculations that the MS lithium monoboride phases are favored over the known stoichiometric ones under hydrostatic pressure [Phys. Rev. B 73, 180501(R) (2006)]. According to previous studies synthesized lithium monoboride tends to be boron-deficient, however the mechanism leading to this phenomenon is not fully understood. We propose a simple model that explains the experimentally observed off-stoichiometry and show that compared to such boron-deficient phases the MS-LiB compounds still have lower formation enthalpy under high pressures. We also investigate stability of MS phases for a large class of metal borides. Our ab initio results suggest that MS noble metal borides are less unstable than the corresponding AlB$_2$-type phases but not stable enough to form under equilibrium conditions.
Curtarolo Stefano
Kolmogorov Aleksey N.
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