Y
Yoshiyuki Kawazoe
Researcher at Tohoku University
Publications - 1465
Citations - 37368
Yoshiyuki Kawazoe is an academic researcher from Tohoku University. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 76, co-authored 1434 publications receiving 33019 citations. Previous affiliations of Yoshiyuki Kawazoe include Fudan University & Academia Sinica.
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First-Principles Determination of the Soft Mode in Cubic ZrO 2
TL;DR: In this paper, a direct approach to calculate the phonon dispersion using an ab initio force constant method was introduced, where the authors derived the force constants from the Hellmann-Feynman forces induced by the displacement of an atom in the fcc supercell.
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Highly controlled acetylene accommodation in a metal–organic microporous material
Ryotaro Matsuda,Ryo Kitaura,Ryo Kitaura,Susumu Kitagawa,Yoshiki Kubota,Rodion V. Belosludov,Tatsuo C. Kobayashi,Hirotoshi Sakamoto,Takashi Chiba,Masaki Takata,Yoshiyuki Kawazoe,Yoshimi Mita +11 more
TL;DR: High levels of selective sorption of acetylene molecules as compared to a very similar molecule, carbon dioxide, onto the functionalized surface of a MOM are reported.
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Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides
Mohammad Khazaei,Masao Arai,Taizo Sasaki,Chan Yeup Chung,Natarajan Sathiyamoorthy Venkataramanan,Mehdi Estili,Yoshio Sakka,Yoshiyuki Kawazoe +7 more
TL;DR: In this article, the formation and electronic properties of various MXene systems, M 2 C (M = Sc, Ti, V, Cr, Zr, Nb, Ta), M 2 N (M 2 N), with surfaces chemically functionalized by F, OH, and O groups, are examined.
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Penta-graphene: A new carbon allotrope
Shunhong Zhang,Shunhong Zhang,Shunhong Zhang,Jian Zhou,Qian Wang,Qian Wang,Qian Wang,Xiaoshuang Chen,Xiaoshuang Chen,Yoshiyuki Kawazoe,Puru Jena +10 more
TL;DR: It is shown that penta-graphene, composed of only carbon pentagons and resembling Cairo pentagonal tiling, is dynamically, thermally, and mechanically stable, and exhibits negative Poisson's ratio, a large band gap, and an ultrahigh mechanical strength.
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Ferromagnetism in Semihydrogenated Graphene Sheet
TL;DR: Using density functional theory, it is shown that when half of the hydrogen in this graphane sheet is removed, the resulting semihydrogenated graphene becomes a ferromagnetic semiconductor with a small indirect gap.