Taku Onishi

Prof. Dr. Taku Onishi

Graduate School of Engineering, Mie University, Tsu, 514-8507, Japan

Research Focus & Metrics

Academic Career Length

27Years (2000-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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1 March 2000 in Chemical Physics Letters
Verified
Journal Article
Closed access
TST. Soda
T. Soda
Yasutaka KitagawaYasutaka Kitagawa
Yasutaka Kitagawa
TOTaku Onishi
Taku Onishi
YTYu Takano
Yu Takano
Yasuteru ShigetaYasuteru Shigeta
Yasuteru Shigeta
KYK. Yamaguchi
K. Yamaguchi

1 March 2000 in Coordination Chemistry Reviews
Verified
Journal Article
Closed access
HNH Nagao
H Nagao
MNM Nishino
M Nishino
Yasuteru ShigetaYasuteru Shigeta
Yasuteru Shigeta
TST Soda
T Soda
Yasutaka KitagawaYasutaka Kitagawa
Yasutaka Kitagawa
KYK Yamaguchi
K Yamaguchi

28 December 2001 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
YTYu Takano
Yu Takano
Yasutaka KitagawaYasutaka Kitagawa
Yasutaka Kitagawa
TOTaku Onishi
Taku Onishi
YYYasunori Yoshioka
Yasunori Yoshioka
KYKizashi Yamaguchi
Kizashi Yamaguchi
HIHiizu Iwamura
Hiizu Iwamura

1 May 2001 in Polyhedron
Verified
Journal Article
Closed access
TOTaku Onishi
Taku Onishi
YTYu Takano
Yu Takano
Yasutaka KitagawaYasutaka Kitagawa
Yasutaka Kitagawa
TKTakashi Kawakami
Takashi Kawakami
YYYasunori Yoshioka
Yasunori Yoshioka
KYKizashi Yamaguchi
Kizashi Yamaguchi

1 March 2001 in Chemical Physics Letters
Verified
Journal Article
Closed access
YTYu Takano
Yu Takano
SKShigehiro Kubo
Shigehiro Kubo
TOTaku Onishi
Taku Onishi
HIHiroshi Isobe
Hiroshi Isobe
YYYasunori Yoshioka
Yasunori Yoshioka
KYKizashi Yamaguchi
Kizashi Yamaguchi

1 June 2003 in The Journal of Chemical Physics
Verified
Journal Article
Closed access
PDF file
TOTaku Onishi
Taku Onishi
DYDaisuke Yamaki
Daisuke Yamaki
KYKizashi Yamaguchi
Kizashi Yamaguchi
YTYu Takano
Yu Takano
Previously, various symmetry-adapted (SA) and broken-symmetry (BS) computations have been performed for strongly correlated transition metal species so as to examine magnetic properties in simple cluster models such as binuclear transition metal oxides. Though SA computations such as the complete active space configuration interaction and CASSCF are desirable for estimating physical constants, these computations are heavy for larger cluster models with strongly correlated electrons. K2NiF4 is known to be the two-dimensional perovskite-type antiferromagnet and to have the electronic configuration similar to that of La2CuO4. Here, we have examined the utility and applicability of the BS spin-polarized hybrid-density functional theory (HUDFT) for cluster models of K2NiF4. As the result, HUDFT calculation such as UB2LYP has provided the reasonable effective exchange integral (Jab) followed by our approximately spin projected scheme, in comparison to the experimental one. It was also found that the square planar tetranuclear model has provided the most reasonable Jab value by HUDFT. In addition, external effects such as putting point charges around cluster models and changing distances between nickel and fluorine have been also examined. The natural orbital analysis by HUDFT has been carried out to obtain natural orbitals and their occupation numbers. Charge density, spin density, and chemical indices expressed by the occupation numbers have been also obtained to elucidate the nature of the chemical bonds in the K2NiF4 -type solids.