Journal
PHYSICAL REVIEW B
Volume 85, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.024116
Keywords
-
Funding
- National Science Foundation [DMR10-1006184]
- Office of Science, Office of Basic Energy Services, Materials Sciences and Engineering Division, US Department of Energy [DE-AC02-05CH11231]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1006184] Funding Source: National Science Foundation
Ask authors/readers for more resources
In a study aimed at finding new useful forms of silicon, we use an ab initio random structure searching (AIRSS) method to identify a new phase of silicon in the Ibam structure. The Ibam phase is found to be semimetallic within density functional theory with a small band overlap, and it is expected that quasiparticle corrections using the GW approximation would yield a semiconducting state with a small band gap. Calculation of the lattice dynamics reveals that the structure is locally stable. Enthalpy-pressure relations are calculated for the Ibam structure as well as all other known Si structures, including the previously predicted phases st12 and bct. These results indicate that Ibam silicon is metastable over the pressure range considered. Calculated coexistence pressures of the other known phase transitions are in good agreement with experimental observation.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available