Abstract
The atomic- and electronic-level structures of a dislocation loop and a stacking fault in 4H-SiC crystal are investigated by using large-scale tight-binding (TB) molecular-dynamics simulation. We employ a linear-scaling TB method implemented on a parallel computer in order to accelerate the 9,600-atoms calculation which is required for such a nanoscale simulation. We find that the initial configuration that involves unstable C-C networks around the dislocation loop is relaxed to a structure having six-membered rings, and that the distribution of electron populations is inhomogeneous on the loop. The local electronic density of states shows two peaks in the bulk band gap, where one of these peaks may correspond to the defect state observed in EBIC and CL experiments.
| Original language | English |
|---|---|
| Pages (from-to) | 672-676 |
| Number of pages | 5 |
| Journal | Materials Transactions |
| Volume | 52 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Apr 2011 |
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Keywords
- Dislocation
- Electronic structure
- O(N) tight-binding method
- Silicon carbide
- Stacking fault
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanical Engineering
- Mechanics of Materials
Cite this
Structures and local electronic states of dislocation loop jn 4H-SiC via a linear-scaling tight-binding study. / Hamasaki, Fusanori; Tsuruta, Kenji.
In: Materials Transactions, Vol. 52, No. 4, 04.2011, p. 672-676.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structures and local electronic states of dislocation loop jn 4H-SiC via a linear-scaling tight-binding study
AU - Hamasaki, Fusanori
AU - Tsuruta, Kenji
PY - 2011/4
Y1 - 2011/4
N2 - The atomic- and electronic-level structures of a dislocation loop and a stacking fault in 4H-SiC crystal are investigated by using large-scale tight-binding (TB) molecular-dynamics simulation. We employ a linear-scaling TB method implemented on a parallel computer in order to accelerate the 9,600-atoms calculation which is required for such a nanoscale simulation. We find that the initial configuration that involves unstable C-C networks around the dislocation loop is relaxed to a structure having six-membered rings, and that the distribution of electron populations is inhomogeneous on the loop. The local electronic density of states shows two peaks in the bulk band gap, where one of these peaks may correspond to the defect state observed in EBIC and CL experiments.
AB - The atomic- and electronic-level structures of a dislocation loop and a stacking fault in 4H-SiC crystal are investigated by using large-scale tight-binding (TB) molecular-dynamics simulation. We employ a linear-scaling TB method implemented on a parallel computer in order to accelerate the 9,600-atoms calculation which is required for such a nanoscale simulation. We find that the initial configuration that involves unstable C-C networks around the dislocation loop is relaxed to a structure having six-membered rings, and that the distribution of electron populations is inhomogeneous on the loop. The local electronic density of states shows two peaks in the bulk band gap, where one of these peaks may correspond to the defect state observed in EBIC and CL experiments.
KW - Dislocation
KW - Electronic structure
KW - O(N) tight-binding method
KW - Silicon carbide
KW - Stacking fault
UR - http://www.scopus.com/inward/record.url?scp=79959972794&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79959972794&partnerID=8YFLogxK
U2 - 10.2320/matertrans.MBW201024
DO - 10.2320/matertrans.MBW201024
M3 - Article
VL - 52
SP - 672
EP - 676
JO - Materials Transactions
JF - Materials Transactions
SN - 1345-9678
IS - 4
ER -