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Yoshiyuki Kawazoe
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Journal Articles

Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis

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Aaditya Manjanath, Ryoji Sahara, Kaoru Ohno, Yoshiyuki Kawazoe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184102 (2024)
https://doi.org/10.1063/5.0202590
Published: May 2024
View articletitled, Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
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Includes: Supplementary data
Journal Articles

Ordered phases in ternary wurtzite group-III nitrides: A first-principles study

Open Access
Hiroshi Mizuseki, Jessiel Siaron Gueriba, Marilou Cadatal-Raduban, Nobuhiko Sarukura, Eiichi Tamiya, Yoshiyuki Kawazoe
Journal: Journal of Applied Physics
J. Appl. Phys. 135, 145701 (2024)
https://doi.org/10.1063/5.0202068
Published: April 2024
View articletitled, Ordered phases in ternary wurtzite group-III nitrides: A first-principles study
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Journal Articles

Self-rectifying resistive switching in MAPbI3-based memristor device

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Phu-Quan Pham, Truc-Quyen Thi Vo, Duy Khanh Le, Chuong Thanh Huynh, Tung Thanh Ngo, Phuong Tuyet Nguyen, Anh Tuan Thanh Pham, Nam Hoang Vu, Thang Bach Phan, Yoshiyuki Kawazoe, Ngoc Kim Pham
Journal: Applied Physics Letters
Appl. Phys. Lett. 124, 051601 (2024)
https://doi.org/10.1063/5.0178032
Published: January 2024
View articletitled, Self-rectifying resistive switching in MAPbI3-based memristor device
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Includes: Supplementary data
Journal Articles

Atomistic origin of compositional pulling effect in wurtzite (B, Al, In)xGa1−xN: A first-principles study

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Hiroshi Mizuseki, Jessiel Siaron Gueriba, Melvin John F. Empizo, Nobuhiko Sarukura, Yoshiyuki Kawazoe, Kazuhiro Ohkawa
Journal: Journal of Applied Physics
J. Appl. Phys. 130, 035704 (2021)
https://doi.org/10.1063/5.0050102
Published: July 2021
View articletitled, Atomistic origin of compositional pulling effect in wurtzite (B, Al, In)xGa1−xN: A first-principles study
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Includes: Supplementary data
Journal Articles

Applications of aesthetic pentagon-shaped stereo tiling employing pentagraphene carbon—star walls and embossment design

Open Access
Katsumi Hagita, Yoshiyuki Kawazoe, Masao Ogino
Journal: AIP Advances
AIP Advances 9, 035001 (2019)
https://doi.org/10.1063/1.5085641
Published: March 2019
View articletitled, Applications of aesthetic pentagon-shaped stereo tiling employing pentagraphene carbon—star walls and embossment design
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Journal Articles

Interfacial properties of penta-graphene-metal contacts

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Arzoo Hassan, Yaguang Guo, Qian Wang, Yoshiyuki Kawazoe, Puru Jena
Journal: Journal of Applied Physics
J. Appl. Phys. 125, 065308 (2019)
https://doi.org/10.1063/1.5085414
Published: February 2019
View articletitled, Interfacial properties of penta-graphene-metal contacts
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Includes: Supplementary data
Journal Articles

Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene

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Fancy Qian Wang, Jie Liu, Xiaoyin Li, Qian Wang, Yoshiyuki Kawazoe
Journal: Applied Physics Letters
Appl. Phys. Lett. 111, 192102 (2017)
https://doi.org/10.1063/1.4996054
Published: November 2017
View articletitled, Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene
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Includes: Supplementary data
Journal Articles

High pressure band gap modification of LiCaAlF6

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Toshihiko Shimizu, Mui Viet Luong, Marilou Cadatal-Raduban, Melvin John F. Empizo, Kohei Yamanoi, Ren Arita, Yuki Minami, Nobuhiko Sarukura, Nakai Mitsuo, Hiroshi Azechi, Minh Hong Pham, Hung Dai Nguyen, Kouhei Ichiyanagi, Shunsuke Nozawa, Ryo Fukaya, Shin-ichi Adachi, Kazutaka G. Nakamura, Kentaro Fukuda, Yoshiyuki Kawazoe, Krista G. Steenbergen, Peter Schwerdtfeger
Journal: Applied Physics Letters
Appl. Phys. Lett. 110, 141902 (2017)
https://doi.org/10.1063/1.4979106
Published: April 2017
View articletitled, High pressure band gap modification of LiCaAlF6
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Includes: Supplementary data
Journal Articles

Investigation on the crystallization mechanism difference between FINEMET® and NANOMET® type Fe-based soft magnetic amorphous alloys

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Yaocen Wang, Yan Zhang, Akira Takeuchi, Akihiro Makino, Yoshiyuki Kawazoe
Journal: Journal of Applied Physics
J. Appl. Phys. 120, 145102 (2016)
https://doi.org/10.1063/1.4964433
Published: October 2016
View articletitled, Investigation on the crystallization mechanism difference between FINEMET® and NANOMET® type Fe-based soft magnetic amorphous alloys
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Journal Articles

Mechanical and thermal properties of γ-Mg2SiO4 under high temperature and high pressure conditions such as in mantle: A first principles study

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Xing Feng, Jianwei Xiao, Roderick Melnik, Yoshiyuki Kawazoe, Bin Wen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 104503 (2015)
https://doi.org/10.1063/1.4930095
Published: September 2015
View articletitled, Mechanical and thermal properties of γ-Mg2SiO4 under high temperature and high pressure conditions such as in mantle: A first principles study
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Journal Articles

Atomic packing and diffusion in Fe85Si2B9P4 amorphous alloy analyzed by ab initio molecular dynamics simulation

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Yaocen Wang, Akira Takeuchi, Akihiro Makino, Yunye Liang, Yoshiyuki Kawazoe
Journal: Journal of Applied Physics
Series: Magnetism and Magnetic Materials
J. Appl. Phys. 117, 17B705 (2015)
https://doi.org/10.1063/1.4907230
Published: February 2015
View articletitled, Atomic packing and diffusion in Fe85Si2B9P4 amorphous alloy analyzed by ab initio molecular dynamics simulation
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Journal Articles

Electronic and magnetic properties of armchair MoS2 nanoribbons under both external strain and electric field, studied by first principles calculations

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Ting Hu, Jian Zhou, Jinming Dong, Yoshiyuki Kawazoe
Journal: Journal of Applied Physics
J. Appl. Phys. 116, 064301 (2014)
https://doi.org/10.1063/1.4891997
Published: August 2014
View articletitled, Electronic and magnetic properties of armchair MoS2 nanoribbons under both external strain and electric field, studied by first principles calculations
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Journal Articles

Half-metallicity modulation of hybrid BN-C nanotubes by external electric fields: A first-principles study

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Yunye Liang, Yoshiyuki Kawazoe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 234702 (2014)
https://doi.org/10.1063/1.4882286
Published: June 2014
View articletitled, Half-metallicity modulation of hybrid BN-C nanotubes by external electric fields: A first-principles study
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Journal Articles

Nano-crystallization and magnetic mechanisms of Fe85Si2B8P4Cu1 amorphous alloy by ab initio molecular dynamics simulation

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Yaocen Wang, Akira Takeuchi, Akihiro Makino, Yunye Liang, Yoshiyuki Kawazoe
Journal: Journal of Applied Physics
J. Appl. Phys. 115, 173910 (2014)
https://doi.org/10.1063/1.4875483
Published: May 2014
View articletitled, Nano-crystallization and magnetic mechanisms of Fe85Si2B8P4Cu1 amorphous alloy by ab initio molecular dynamics simulation
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Journal Articles

Phase stability limit of c-BN under hydrostatic and non-hydrostatic pressure conditions

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Jianwei Xiao, Jinglian Du, Bin Wen, Roderick Melnik, Yoshiyuki Kawazoe, Xiangyi Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 164704 (2014)
https://doi.org/10.1063/1.4871897
Published: April 2014
View articletitled, Phase stability limit of c-BN under hydrostatic and non-hydrostatic pressure conditions
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Includes: Supplementary data
Journal Articles

A new (2 × 1) reconstructed edge structure of zigzag Si nanoribbon: First principles study

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Rui Li, Jian Zhou, Yang Han, Jinming Dong, Yoshiyuki Kawazoe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 104703 (2013)
https://doi.org/10.1063/1.4820943
Published: September 2013
View articletitled, A new (2 × 1) reconstructed edge structure of zigzag Si nanoribbon: First principles study
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Journal Articles

Temperature and pressure dependent geometry optimization and elastic constant calculations for arbitrary symmetry crystals: Applications to MgSiO3 perovskites

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Bin Wen, Tianjiao Shao, Roderick Melnik, Yoshiyuki Kawazoe, Yongjun Tian
Journal: Journal of Applied Physics
J. Appl. Phys. 113, 103501 (2013)
https://doi.org/10.1063/1.4794360
Published: March 2013
View articletitled, Temperature and pressure dependent geometry optimization and elastic constant calculations for arbitrary symmetry crystals: Applications to MgSiO3 perovskites
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Journal Articles

Temperature dependent elastic constants and ultimate strength of graphene and graphyne

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Tianjiao Shao, Bin Wen, Roderick Melnik, Shan Yao, Yoshiyuki Kawazoe, Yongjun Tian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 194901 (2012)
https://doi.org/10.1063/1.4766203
Published: November 2012
View articletitled, Temperature dependent elastic constants and ultimate strength of graphene and graphyne
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Includes: Supplementary data
Journal Articles

Optoelectronic and magnetic properties of Mn-doped indium tin oxide: A first-principles study

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Madhvendra Nath Tripathi, Mohammad Saeed Bahramy, Kazuhito Shida, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe
Journal: Journal of Applied Physics
J. Appl. Phys. 112, 073105 (2012)
https://doi.org/10.1063/1.4757036
Published: October 2012
View articletitled, Optoelectronic and magnetic properties of Mn-doped indium tin oxide: A first-principles study
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Journal Articles

Magnetism and structure of graphene nanodots with interiors modified by boron, nitrogen, and charge

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Michael R. Philpott, Yoshiyuki Kawazoe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 054715 (2012)
https://doi.org/10.1063/1.4742193
Published: August 2012
View articletitled, Magnetism and structure of graphene nanodots with interiors modified by boron, nitrogen, and charge
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Includes: Supplementary data