TY - JOUR
T1 - Atomic-scale segregation behavior of Pr at a ZnO [0001] Σ49 tilt grain boundary
AU - Sato, Yukio
AU - Mizoguchi, Teruyasu
AU - Shibata, Naoya
AU - Yamamoto, Takahisa
AU - Hirayama, Tsukasa
AU - Ikuhara, Yuichi
PY - 2009/9/28
Y1 - 2009/9/28
N2 - The atomic arrangement and segregation of Pr dopants at a ZnO [0001] Σ49 grain boundary were investigated by Z -contrast scanning transmission electron microscopy and first-principles calculations. Scanning transmission electron microscopy revealed that Pr selectively segregated at three kinds of the grain boundary atomic sites. It was found that atomic arrangement of the Pr-doped ZnO [0001] Σ49 grain boundary was similar to that of the undoped GB, and Pr substituted at three kinds of Zn sites at the grain boundary. Comparison of the experimental image with the structure of the undoped grain boundary revealed that the Zn-O interatomic distances are the longest at these Zn sites. There was a tendency for lengths and electronic structures of Pr-O bonds at the Pr-doped ZnO Σ49 grain boundary, when compared with those in the Pr-doped ZnO crystal bulk, to be closer to those in the stable Pr2 O3 crystal phases.
AB - The atomic arrangement and segregation of Pr dopants at a ZnO [0001] Σ49 grain boundary were investigated by Z -contrast scanning transmission electron microscopy and first-principles calculations. Scanning transmission electron microscopy revealed that Pr selectively segregated at three kinds of the grain boundary atomic sites. It was found that atomic arrangement of the Pr-doped ZnO [0001] Σ49 grain boundary was similar to that of the undoped GB, and Pr substituted at three kinds of Zn sites at the grain boundary. Comparison of the experimental image with the structure of the undoped grain boundary revealed that the Zn-O interatomic distances are the longest at these Zn sites. There was a tendency for lengths and electronic structures of Pr-O bonds at the Pr-doped ZnO Σ49 grain boundary, when compared with those in the Pr-doped ZnO crystal bulk, to be closer to those in the stable Pr2 O3 crystal phases.
UR - http://www.scopus.com/inward/record.url?scp=70349976286&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=70349976286&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.80.094114
DO - 10.1103/PhysRevB.80.094114
M3 - Article
AN - SCOPUS:70349976286
SN - 1098-0121
VL - 80
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 9
M1 - 094114
ER -