Physics – Condensed Matter – Materials Science
Scientific paper
2008-08-08
Phys. Rev. B 78, 184102 (2008)
Physics
Condensed Matter
Materials Science
7 pages, 8 figures
Scientific paper
10.1103/PhysRevB.78.184102
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of structures in which the atomic positions in the defect region have been randomized. We then relax each structure to a minimum in the energy. We find a new defect consisting of a self-interstitial and one hydrogen atom (denoted by {I,H}) which has a higher symmetry and a lower energy than previously reported structures. We recover the {I,H_2} defect found in previous studies and confirm that it is the most stable such defect. Our best {I,H_3} defect has a slightly different structure and lower energy than the one previously reported, and our lowest energy {I,H_4} defect is different to those of previous studies.
Morris Andrew J.
Needs Richard J.
Pickard Chris J.
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