858 citations · 2.7k across the 19 of their papers we have counts for
19 papers
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…
Finite-Size Corrections to Defect Energetics along One-Dimensional Configuration Coordinate
Yu Kumagai
Recently, effective one-dimensional configuration coordinate diagrams have been utilized to calculate the line shapes of luminescence spectra and non-radiative carrier capture coef…
Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation
Shota Ono, Yu Kumagai
Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO from first principles. We find that the TiO octahed…
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…
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…
Structural Domain Walls in Polar Hexagonal Manganites
Yu Kumagai, Nicola A. Spaldin
We present a microscopic first-principles study of the neutral structural domain walls (DWs) in the multiferroic hexagonal manganites, which have been shown to exhibit cross-coupli…
From multiferroics to cosmology: Scaling behaviour and beyond in the hexagonal manganites
S. M. Griffin, M. Lilienblum, K. Delaney +3
We show that the improper ferroelectric phase transition in the multiferroic hexagonal manganites displays the same symmetry-breaking characteristics as those proposed in early-uni…
Anisotropic conductance at improper ferroelectric domain walls
Dennis Meier, Jan Seidel, Andres Cano +6
Transition metal oxides hold great potential for the development of new device paradigms because of the field-tunable functionalities driven by their strong electronic correlations…
Observation of persistent centrosymmetricity in the hexagonal manganite family
Yu Kumagai, Alexei A. Belik, Martin Lilienblum +3
The controversy regarding the ferroelectric behavior of hexagonal InMnO is resolved by using a combination of x-ray diffraction (XRD), piezoresponse force microscopy (PFM), sec…