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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

Aaditya Manjanath, Ryoji Sahara, Kaoru Ohno, Yoshiyuki Kawazoe

J. Chem. Phys. 160, 184102 (2024)

https://doi.org/10.1063/5.0202590

Published: May 2024

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

Includes: Supplementary data

Journal Articles

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

Hiroshi Mizuseki, Jessiel Siaron Gueriba, Marilou Cadatal-Raduban, Nobuhiko Sarukura, Eiichi Tamiya, Yoshiyuki Kawazoe

J. Appl. Phys. 135, 145701 (2024)

https://doi.org/10.1063/5.0202068

Published: April 2024

View article titled, Ordered phases in ternary wurtzite group-III nitrides: A first-principles study

Journal Articles

Self-rectifying resistive switching in MAPbI₃-based memristor device

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

Appl. Phys. Lett. 124, 051601 (2024)

https://doi.org/10.1063/5.0178032

Published: January 2024

View article titled, Self-rectifying resistive switching in MAPbI3-based memristor device

Includes: Supplementary data

Journal Articles

Atomistic origin of compositional pulling effect in wurtzite (B, Al, In)_xGa_1−xN: A first-principles study

Hiroshi Mizuseki, Jessiel Siaron Gueriba, Melvin John F. Empizo, Nobuhiko Sarukura, Yoshiyuki Kawazoe, Kazuhiro Ohkawa

J. Appl. Phys. 130, 035704 (2021)

https://doi.org/10.1063/5.0050102

Published: July 2021

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

Includes: Supplementary data

Journal Articles

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

Katsumi Hagita, Yoshiyuki Kawazoe, Masao Ogino

AIP Advances 9, 035001 (2019)

https://doi.org/10.1063/1.5085641

Published: March 2019

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

Journal Articles

Interfacial properties of penta-graphene-metal contacts

Arzoo Hassan, Yaguang Guo, Qian Wang, Yoshiyuki Kawazoe, Puru Jena

J. Appl. Phys. 125, 065308 (2019)

https://doi.org/10.1063/1.5085414

Published: February 2019

View article titled, Interfacial properties of penta-graphene-metal contacts

Includes: Supplementary data

Journal Articles

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

Fancy Qian Wang, Jie Liu, Xiaoyin Li, Qian Wang, Yoshiyuki Kawazoe

Appl. Phys. Lett. 111, 192102 (2017)

https://doi.org/10.1063/1.4996054

Published: November 2017

View article titled, Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene

Includes: Supplementary data

Journal Articles

High pressure band gap modification of LiCaAlF₆

Appl. Phys. Lett. 110, 141902 (2017)

https://doi.org/10.1063/1.4979106

Published: April 2017

View article titled, High pressure band gap modification of LiCaAlF6

Includes: Supplementary data

Journal Articles

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

Yaocen Wang, Yan Zhang, Akira Takeuchi, Akihiro Makino, Yoshiyuki Kawazoe

J. Appl. Phys. 120, 145102 (2016)

https://doi.org/10.1063/1.4964433

Published: October 2016

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

Journal Articles

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

Xing Feng, Jianwei Xiao, Roderick Melnik, Yoshiyuki Kawazoe, Bin Wen

J. Chem. Phys. 143, 104503 (2015)

https://doi.org/10.1063/1.4930095

Published: September 2015

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

Journal Articles

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

Yaocen Wang, Akira Takeuchi, Akihiro Makino, Yunye Liang, Yoshiyuki Kawazoe

J. Appl. Phys. 117, 17B705 (2015)

https://doi.org/10.1063/1.4907230

Published: February 2015

View article titled, Atomic packing and diffusion in Fe85Si2B9P4 amorphous alloy analyzed by ab initio molecular dynamics simulation

Journal Articles

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

Ting Hu, Jian Zhou, Jinming Dong, Yoshiyuki Kawazoe

J. Appl. Phys. 116, 064301 (2014)

https://doi.org/10.1063/1.4891997

Published: August 2014

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

Journal Articles

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

Yunye Liang, Yoshiyuki Kawazoe

J. Chem. Phys. 140, 234702 (2014)

https://doi.org/10.1063/1.4882286

Published: June 2014

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

Journal Articles

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

Yaocen Wang, Akira Takeuchi, Akihiro Makino, Yunye Liang, Yoshiyuki Kawazoe

J. Appl. Phys. 115, 173910 (2014)

https://doi.org/10.1063/1.4875483

Published: May 2014

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

Journal Articles

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

Jianwei Xiao, Jinglian Du, Bin Wen, Roderick Melnik, Yoshiyuki Kawazoe, Xiangyi Zhang

J. Chem. Phys. 140, 164704 (2014)

https://doi.org/10.1063/1.4871897

Published: April 2014

View article titled, Phase stability limit of c-BN under hydrostatic and non-hydrostatic pressure conditions

Includes: Supplementary data

Journal Articles

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

Rui Li, Jian Zhou, Yang Han, Jinming Dong, Yoshiyuki Kawazoe

J. Chem. Phys. 139, 104703 (2013)

https://doi.org/10.1063/1.4820943

Published: September 2013

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

Journal Articles

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

Bin Wen, Tianjiao Shao, Roderick Melnik, Yoshiyuki Kawazoe, Yongjun Tian

J. Appl. Phys. 113, 103501 (2013)

https://doi.org/10.1063/1.4794360

Published: March 2013

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

Journal Articles

Temperature dependent elastic constants and ultimate strength of graphene and graphyne

Tianjiao Shao, Bin Wen, Roderick Melnik, Shan Yao, Yoshiyuki Kawazoe, Yongjun Tian

J. Chem. Phys. 137, 194901 (2012)

https://doi.org/10.1063/1.4766203

Published: November 2012

View article titled, Temperature dependent elastic constants and ultimate strength of graphene and graphyne

Includes: Supplementary data

Journal Articles

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

Madhvendra Nath Tripathi, Mohammad Saeed Bahramy, Kazuhito Shida, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe

J. Appl. Phys. 112, 073105 (2012)

https://doi.org/10.1063/1.4757036

Published: October 2012

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

Journal Articles

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

Michael R. Philpott, Yoshiyuki Kawazoe

J. Chem. Phys. 137, 054715 (2012)

https://doi.org/10.1063/1.4742193

Published: August 2012

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

Includes: Supplementary data

NARROW

Topics

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

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

Self-rectifying resistive switching in MAPbI₃-based memristor device

Atomistic origin of compositional pulling effect in wurtzite (B, Al, In)_xGa_1−xN: A first-principles study

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

Interfacial properties of penta-graphene-metal contacts

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

High pressure band gap modification of LiCaAlF₆

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

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

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

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

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

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

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

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

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

Temperature dependent elastic constants and ultimate strength of graphene and graphyne

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

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

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