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Article
Growth and characterization of Li3xLa2/3−xTiO3 single crystals with various Li compositions
Li3xLa2/3−xTiO3 (LLT) single crystals with different Li compositions (x = 0.042–0.120) were grown by the traveling solvent floating zone (TSFZ) method. Because this material exhibits incongruent melting behavior,...
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Article
Open AccessRecommender system for discovery of inorganic compounds
A recommender system based on experimental databases is useful for the efficient discovery of inorganic compounds. Here, we review studies on the discovery of as-yet-unknown compounds using recommender systems...
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Chapter
Collective Motion of Atoms in Metals by First Principles Calculations
Fundamental information on the collective motion of atoms can be learned by tracing imaginary phonon modes in deformed crystals. This should be useful to investigate the atomic process of plaston in a logical man...
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Chapter
Proposing the Concept of Plaston and Strategy to Manage Both High Strength and Large Ductility in Advanced Structural Materials, on the Basis of Unique Mechanical Properties of Bulk Nanostructured Metals
Advanced structural materials are required to show both high strength and large ductility/toughness, but we have not yet acquired the guiding principle for that. The bulk nanostructured metals are polycrystall...
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Chapter
Recommender Systems for Materials Discovery
Chemically relevant compositions (CRCs) and atomic arrangements of inorganic compounds have been collected as inorganic crystal structure databases. Machine learning is a unique approach to search for currentl...
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Article
Open AccessBulk superconductivity in a four-layer-type Bi-based compound La2O2Bi3Ag0.6Sn0.4S5.7Se0.3
Recently, we reported the observation of superconductivity at ~0.5 K in a La2O2M4S6-type (M: metal) layered compound La2O2Bi3AgS6, which is a layered system related to the BiS2-based superconductor system but pos...
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Article
Data-centric science for materials innovation
With the development of high-speed computers, networks, and huge storage, researchers can utilize a large volume and wide variety of materials data generated by experimental facilities and computations. The em...
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Article
Open AccessDouble thermoelectric power factor of a 2D electron system
Two-dimensional electron systems have attracted attention as thermoelectric materials, which can directly convert waste heat into electricity. It has been theoretically predicted that thermoelectric power fact...
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Article
Open AccessTemperature-dependent phonon spectra of magnetic random solid solutions
A first-principles-based computational tool for simulating phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants due ...
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Chapter
Descriptors for Machine Learning of Materials Data
Descriptors, which are representations of compounds, play an essential role in machine learning of materials data. Although many representations of elements and structures of compounds are known, these represe...
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Article
Open AccessDirect evidence of hidden local spin polarization in a centrosymmetric superconductor LaO0.55 F0.45BiS2
Conventional Rashba spin polarization is caused by the combination of strong spin–orbit interaction and spatial inversion asymmetry. However, Rashba–Dresselhaus-type spin-split states are predicted in the cent...
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Article
Open AccessFirst-principles screening of structural properties of intermetallic compounds on martensitic transformation
Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys (SMAs) in terms of functional stability. In this study, first-principles...
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Article
Open AccessStructural basis for tRNA-dependent cysteine biosynthesis
Cysteine can be synthesized by tRNA-dependent mechanism using a two-step indirect pathway, where O-phosphoseryl-tRNA synthetase (SepRS) catalyzes the ligation of a mismatching O-phosphoserine (Sep) to tRNACys fol...
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Article
Open AccessCoexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3
We present the first experimental evidence for metallicity, superconductivity (SC) and the co-existence of charge density waves (CDW) in the quasi-one-dimensional material HfTe3. The existence of such phenomena i...
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Article
Open AccessCrystal structures of the UDP-diacylglucosamine pyrophosphohydrase LpxH from Pseudomonas aeruginosa
Lipid A (also known as endotoxin) is the hydrophobic portion of lipopolysaccharides. It is an essential membrane component required for the viability of gram-negative bacteria. The enzymes involved in its bios...
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Article
Open AccessDiscovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis
Nitride semiconductors are attractive because they can be environmentally benign, comprised of abundant elements and possess favourable electronic properties. However, those currently commercialized are mostly...
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Chapter
Toward Materials Discovery with First-Principles Datasets and Learning Methods
When the rule to determine the target property is known a priori, and the computational cost for the predictors with the DFT accuracy is not too high to cover the whole library within the practical time frame, “h...
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Article
Influence of the motion correction algorithm on the quality and interpretability of images of single-source 64-detector coronary CT angiography among patients grouped by heart rate
We retrospectively investigated the effect of the motion correction algorithm (MCA) on image quality and interpretability by heart rate (HR) in coronary CT angiography (CCTA).
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Article
Molecular basis of transmembrane beta-barrel formation of staphylococcal pore-forming toxins
Pathogenic bacteria secrete pore-forming toxins (PFTs) to attack target cells. PFTs are expressed as water-soluble monomeric proteins, which oligomerize into nonlytic prepore intermediates on the target cell m...
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Article
Accelerated discovery of cathode materials with prolonged cycle life for lithium-ion battery
Large-scale battery systems are essential for efficiently utilizing renewable energy power sources from solar and wind, which can generate electricity only intermittently. The use of lithium-ion batteries to s...
