TY - JOUR
T1 - First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections
AU - Mizoguchi, Teruyasu
AU - Matsunaga, Katsuyuki
AU - Tochigi, Eita
AU - Ikuhara, Yuichi
N1 - Funding Information:
The TM is greatly indebted to C.J. Pickard at University College London, S.P. Gao at Fundan University, and A. Chatterjee and K. Doga at Accelrys Inc. for their helpful support and discussions on the CASTEP-ELNES code. The authors acknowledge T. Yamamoto, N. Shibata, and T. Sasaki at The University of Tokyo for their helpful support. This study was supported by a Grant-in-Aid for Scientific Research on Priority Areas , “Nano Materials Science for Atomic Scale Modification 474”, 22686059 , and 23656395 from the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan , and the Kazato Research Foundation ( 090609 ).
PY - 2012/1
Y1 - 2012/1
N2 - Theoretical calculations of electron energy loss near edge structures (ELNES) of lattice imperfections, particularly a Ni(111)/ZrO 2(111) heterointerface and an Al 2O 3 stacking fault on the {1 1̄ 0 0} plane, are performed using a first principles pseudopotential method. The present calculation can qualitatively reproduce spectral features as well as chemical shifts in experiment by employing a special pseudopotential designed for the excited atom with a core-hole. From the calculation, spectral changes observed in O-K ELNES from a Ni/ZrO 2 interface can be attributable to interfacial oxygen-Ni interactions. In the O-K ELNES of Al 2O 3 stacking faults, theoretical calculation suggests that the spectral feature reflects coordination environment and chemical bonding. Powerful combinations of ELNES with a pseudopotential method used to investigate the atomic and electronic structures of lattice imperfections are demonstrated.
AB - Theoretical calculations of electron energy loss near edge structures (ELNES) of lattice imperfections, particularly a Ni(111)/ZrO 2(111) heterointerface and an Al 2O 3 stacking fault on the {1 1̄ 0 0} plane, are performed using a first principles pseudopotential method. The present calculation can qualitatively reproduce spectral features as well as chemical shifts in experiment by employing a special pseudopotential designed for the excited atom with a core-hole. From the calculation, spectral changes observed in O-K ELNES from a Ni/ZrO 2 interface can be attributable to interfacial oxygen-Ni interactions. In the O-K ELNES of Al 2O 3 stacking faults, theoretical calculation suggests that the spectral feature reflects coordination environment and chemical bonding. Powerful combinations of ELNES with a pseudopotential method used to investigate the atomic and electronic structures of lattice imperfections are demonstrated.
KW - ELNES
KW - First principles calculation
KW - Lattice imperfection
KW - Pseudopotential
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U2 - 10.1016/j.micron.2011.07.005
DO - 10.1016/j.micron.2011.07.005
M3 - Article
C2 - 21803589
AN - SCOPUS:84855500981
VL - 43
SP - 37
EP - 42
JO - Micron and Microscopica Acta
JF - Micron and Microscopica Acta
SN - 0968-4328
IS - 1
ER -