Theoretical study of metal borides stability
| dc.creator | Kolmogorov, Aleksey N. | |
| dc.creator | Curtarolo, Stefano | |
| dc.date | 2006-07-25 | |
| dc.date.accessioned | 2026-07-07T07:38:44Z | |
| dc.date.available | 2026-07-07T07:38:44Z | |
| dc.description | 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. | |
| dc.description | 14 pages, 15 figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0607654 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0607654 | |
| dc.identifier | PUBLISHED: Phys. Rev. B 74, 224507 (2006) | |
| dc.identifier | doi:10.1103/PhysRevB.74.224507 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/121201 | |
| dc.subject | Superconductivity | |
| dc.subject | Materials Science | |
| dc.title | Theoretical study of metal borides stability | |
| dc.type | text |