858 citations · 1.9k across the 16 of their papers we have counts for
17 papers
Tellurium trioxide as an n-type wide-gap semiconductor with ultrahigh work functions from first principles
Tianwei Wang, Teruya Nagafuji, Kota Hanzawa +2
The exploration of next-generation wide-gap semiconductors with extreme work functions is highly desirable for the continued advancement of electronic and optoelectronic devices. B…
ZEBRA-Prop: A Zero-Shot Embedding-Based Rapid and Accessible Regression Model for Materials Properties
Ryoma Yamamoto, Akira Takahashi, Kei Terayama +2
Large language models (LLMs) exhibit substantial potential across diverse scientific disciplines, including materials science. A property prediction framework, ZEBRA-Prop (Zero-Sho…
Deep Learning-Based Extraction of Promising Material Groups and Common Features from High-Dimensional Data: A Case of Optical Spectra of Inorganic Crystals
Akira Takahashi, Yu Kumagai, Arata Takamatsu +1
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extractio…
Switchable Electric Dipole from Polaron Localization in Dielectric Crystals
Kazuki Morita, Yu Kumagai, Fumiyasu Oba +1
Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping () and the correspond…
Data-Mining Element Charges in Inorganic Materials
Yu Ding, Yu Kumagai, Fumiyasu Oba +1
Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation…
Finite-size corrections for defect-involving vertical transitions in supercell calculations
Tomoya Gake, Yu Kumagai, Christoph Freysoldt +1
A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verifi…
Energetics and electronic structure of native point defects in -Ga2O3
Takuma Kobayashi, Tomoya Gake, Yu Kumagai +2
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects (Ga and O vacancies, interstitials, and a Ga vacanc…
Native point defects and carbon clusters in 4H-SiC: A hybrid functional study
Takuma Kobayashi, Kou Harada, Yu Kumagai +2
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon c…
Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles
Naoki Tsunoda, Yu Kumagai, Akira Takahashi +1
Zinc tin nitride (ZnSnN2) is attracting growing interest as a non-toxic and earth-abundant photoabsorber for thin-film photovoltaics. Carrier transport in ZnSnN2 and consequently c…
Chemical and Lattice Stability of the Tin Sulfides
Jonathan M. Skelton, Lee A. Burton, Fumiyasu Oba +1
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS toge…
Unusual magnetic structure of high-pressure synthesized perovskites ACrO3(A=Sc, In, Tl)
Lei Ding, Pascal Manuel, Dmitry D. Khalyavin +5
Magnetic structures of metastable perovskites ScCrO3, InCrO3 and TlCrO3, stabilized under high-pressure and high-temperature conditions, have been studied by neutron powder diffrac…
Phonon scattering limited mobility in the representative cubic perovskite semiconductors SrGeO, BaSnO and SrTiO
Christian A. Niedermeier, Yu Kumagai, Keisuke Ide +4
Cubic perovskite oxides are emerging high-mobility transparent conducting oxides (TCOs), but Ge-based TCOs had not been known until the discovery of metastable cubic SrGeO. $0.…
Band structure diagram paths based on crystallography
Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai +2
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any…
Categorization of surface polarity from a crystallographic approach
Yoyo Hinuma, Yu Kumagai, Fumiyasu Oba +1
With ab initio codes that employ three-dimensional periodic boundary conditions, the slab-and-vacuum model has proven invaluable for the derivation of energetic, atomistic, and ele…
Electrostatics-based finite-size correction for first-principles point defect calculations
Yu Kumagai, Fumiyasu Oba
Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. A wide variety of schemes for both correcti…
Awaking of ferromagnetism in GaMnN through control of Mn valence
Saki Sonoda, Isao Tanaka, Fumiyasu Oba +10
Room temperature ferromagnetism of GaMnN thin films is awaked by a mild hydrogenation treatment of samples synthesized by molecular beam epitaxy. Local environment of Mn atoms is m…
Intrinsic mechanism for high temperature ferromagnetism in GaMnN
Saki Sonoda, Isao Tanaka, Hidekazu Ikeno +9
Considerable efforts have been devoted recently to synthesize diluted magnetic semiconductors having ferromagnetic properties at room temperature because of their technological imp…