Shigenori Matsushima

Molecular dynamics with a first-principles-validated universal machine-learning potential reveals dynamic elementary processes of growth-related adspecies on GaN(0001)

義人 高江洲, Akira Kusaba, Junko Ishii, Shigenori Matsushima et autres

Atomic-scale understanding of the surface elementary processes in metalorganic vapor phase epitaxy (MOVPE) of GaN has so far relied on static density-functional-theory (DFT) energetics and on first-principles molecular dynamics (FPMD) limited to a few tens of picoseconds. Here we combine FPMD with …

Electronic structure and optical properties of the green pigment Y2BaCuO5: A many-body perturbation theory study

Shigenori Matsushima, Taiyo Inada, Sota Kimura, Junko Ishii et autres

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First-principles study on electronic structure and optical properties of Mn-doped Ba3V2O8

Hiroki Kojima, Taiyo Inada, Shigenori Matsushima, Junko Ishii et autres

The electronic structure and optical properties of Mn-doped Ba 3 V 2 O 8 , a promising cobalt-free pigment, are investigated using first-principles calculations to elucidate the microscopic mechanism of its vivid blue coloration.Structural optimization done by the pseudopotential method, combined with …

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Effect of Al addition on the yellowness of V-doped t-ZrO2: A first-principles study

Hiroki Kojima, Ryo Kaminaga, Junko Ishii, Kenji Obata et autres

Effect of Al addition on the yellowness of V-doped t-ZrO 2 -A first-principles study- Absorption coefficientSupercell used in the first-principles energy band calculations ・In t-ZrO 2 , the HSE06 functional better reproduces the experimental band gap compared to GGA. ・Doping V results …

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First-principles molecular dynamics of H2 molecule formation inside hydrogenated amorphous carbon

Junko Ishii, Shigenori Matsushima, Akira Kusaba, Yoshihiro Kangawa et autres

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Doping effect of Al on the yellow chromogenicity of V-doped ZrO2

Ryo Kaminaga, Hiroki Kojima, Shigenori Matsushima, Kenji Obata

In this study, the effect of Al addition on the yellowness of V-doped ZrO2 was investigated. V-, Al-, and (V,Al)-doped as well as pure ZrO2 powders were prepared via complex polymerization, and their thermally decomposed products were characterized. The absorption edge of …

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Effect of Ca addition on near-infrared reflection of SrCuSi4O10

Kenji Obata, Rin Konishi, Aoshi Okagami, Shigenori Matsushima

Abstract In this study, SrCuSi4O10 powders were synthesized by a complex polymerization method and the effect of Ca addition on the crystal structure and optical properties in the visible and near-infrared regions was examined. Crystalline SrCuSi4O10 was formed at 1,000 °C in …

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Effect of Al co-doping on the phase transition of V-doped ZrO2

Ryo Kaminaga, Kenji Obata, Shigenori Matsushima, Takuya Suzuki

In this study, V-doped, Al-doped, (Al,V)-doped, and pure ZrO2 powders were prepared using a complex polymerization method, and the thermally decomposed products were characterized using powder X-ray diffraction (XRD) and scanning electron microscopy (SEM). After calcination at 500 °C in air, several …

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Molecular Imaging in Oncocardiology

Nagara Tamaki, Tomoya Kotani, Shigenori Matsushima, Toshiyuki Okamoto et autres

Cancer and Cardiovascular Disease (CVD) are the most common causes of death and disability in many countries. Cancer and CVD are closely related in terms of both scientific and clinical perspectives. Oncocardiology has recently gained attention by oncologists, cardiologists, and radiologists for …

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Effect of M-doping (M = Al, Y, La) on the electronic structure of V-doped ZrO2: A first-principles study

Kouki Nakamura, Shigenori Matsushima, Junko Ishii, M. Arai et autres

A first-principles energy band calculation was performed for V-doped ZrO2, (M,V)-doped ZrO2 (M = Al, Y, La) supercells, and pure ZrO2 unit cells to elucidate the effects of M doping on the electronic structure and optical properties of a V-doped ZrO2 pigment. …

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Rational Design of Cu-Doped ZnS Nanospheres for Photocatalytic Evolution of H2 with Visible Light

Xin Liu, Ya Zhang, Shigenori Matsushima, Takeharu Sugiyama et autres

Photocatalytic reactions to produce hydrogen from water under visible-light irradiation are an important key process for solar energy utilization. Because Cu-doped ZnS undergoes redox reactions upon irradiation with visible light, these materials have been applied to hydrogen production. In this study, Cu-doped …

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First-principles energy band calculation of Pr-doped ZrSiO4

Yuki Obukuro, Shigenori Matsushima

The electronic structure of Pr-doped ZrSiO4 is calculated using modified Becke–Johnson potential plus on-site Coulomb interaction (MBJ + U). The minimum energy gap of ZrSiO4 calculated using the MBJ method is 5.8 eV, which is close to the experimental value. When a …

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