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Atomic scale modeling of edge a ‐type dislocations in InN
Author(s) -
Kioseoglou Joseph
Publication year - 2013
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201200538
Subject(s) - ab initio , density functional theory , atom (system on chip) , dislocation , interatomic potential , embedded atom model , electronic structure , materials science , molecular physics , ab initio quantum chemistry methods , atomic units , local density approximation , condensed matter physics , atomic physics , chemistry , molecular dynamics , computational chemistry , physics , molecule , quantum mechanics , computer science , embedded system
The atomic geometry and electronic structure of a ‐edge threading dislocations (TDs) in InN are investigated by combined interatomic potential and ab initio calculations. Initially isolated dislocation cores are included in supercells of ∼30 000 atoms and relaxed by Tersoff potentials and the III‐species environment approach. The relaxed core structures are then extracted in the form of cluster‐hybrids and total energy as well as electronic structure calculations are performed under both the generalized gradient approximation (GGA) and the local density approximation implementing modified pseudopotentials (MPP‐LDA). Interatomic potentials identify the 5/7‐atom core as the most energetically stable while ab initio calculations under both implemented approaches point to the 8‐atom ring as most energetically stable. In the present contribution, results of density functional theory (DFT) calculations on a novel dislocation core model comprising a 10‐atom ring are presented and compared to those of commonly considered cores. It is found that all considered dislocation cores modify the band structure of InN in a distinct manner due to their distinct structural features. Especially the 4‐ and 5/7‐atom cores are identified as sources of higher electron concentrations in InN, enhancing its n‐type conductivity.