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View article: Persistent homology elucidates hierarchical structures responsible for mechanical properties in covalent amorphous solids
Persistent homology elucidates hierarchical structures responsible for mechanical properties in covalent amorphous solids Open
Understanding how atomic-level structures govern the mechanical properties of amorphous materials remains a fundamental challenge in solid-state physics. Under mechanical loading, amorphous materials exhibit simple affine and spatially inh…
View article: Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model
Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model Open
A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include the Nosé--Hoover thermostat and its chai…
View article: Wannier interpolation of spin accumulation coefficient
Wannier interpolation of spin accumulation coefficient Open
The spin Hall (SH) effect is widely understood as a phenomoenon in which spin current flows perpendicular to an electric field. In the presence of a spin-orbit coupling, however, spin current is ambiguous, and the SH conductivity depends o…
View article: Persistent homology elucidates hierarchical structures responsible for mechanical properties in covalent amorphous solids
Persistent homology elucidates hierarchical structures responsible for mechanical properties in covalent amorphous solids Open
Understanding how atomic-level structures govern the mechanical properties of amorphous materials remains a fundamental challenge in solid-state physics. Under mechanical loading, amorphous materials exhibit simple affine and spatially inh…
View article: Prediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li <sub>3</sub> PO <sub>4</sub>
Prediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li <sub>3</sub> PO <sub>4</sub> Open
Understanding ionic behaviour under external electric fields is crucial to develop electronic and energy-related devices using ion transport. In this study, we propose a neural network (NN) model to predict the Born effective charges of io…
View article: Persistent homology-based descriptor for machine-learning potential of amorphous structures
Persistent homology-based descriptor for machine-learning potential of amorphous structures Open
High-accuracy prediction of the physical properties of amorphous materials is challenging in condensed-matter physics. A promising method to achieve this is machine-learning potentials, which is an alternative to computationally demanding …
View article: Atomic-layer Superconductivity Modified by Adsorption of Organic Molecules
Atomic-layer Superconductivity Modified by Adsorption of Organic Molecules Open
The superconducting properties of atomic layers are strongly affected by the presence of surfaces and interfaces. In this study, we aim to elucidate the mechanism by which the superconducting transition temperature Tc is modulated by the a…
View article: Prediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li$_3$PO$_4$
Prediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li$_3$PO$_4$ Open
Understanding ionic behaviour under external electric fields is crucial to develop electronic and energy-related devices using ion transport. In this study, we propose a neural network (NN) model to predict the Born effective charges of io…
View article: amorphous carbon ab-initio calculation dataset
amorphous carbon ab-initio calculation dataset Open
Description This dataset was used in our manuscript titled “Persistent homology-based descriptor for machine-learning potential of amorphous structures” (arXiv:2206.13727 [cs.LG] https://arxiv.org/abs/2206.13727). Methods to generate the d…
View article: amorphous carbon ab-initio calculation dataset
amorphous carbon ab-initio calculation dataset Open
Description This dataset was used in our manuscript titled “Persistent homology-based descriptor for machine-learning potential of amorphous structures” (arXiv:2206.13727 [cs.LG] https://arxiv.org/abs/2206.13727). Methods to generate the d…
View article: Non-charge-transfer Origin of <i>T</i><sub>c</sub> Enhancement in a Surface Superconductor Si(111)-(\(\sqrt{7} \times \sqrt{3} \))-In with Adsorbed Organic Molecules
Non-charge-transfer Origin of <i>T</i><sub>c</sub> Enhancement in a Surface Superconductor Si(111)-(\(\sqrt{7} \times \sqrt{3} \))-In with Adsorbed Organic Molecules Open
The effects of adsorption of Zn-phthalocyanine (ZnPc) molecules on the superconductivity of the Si(111)-(root7xroot3)-In surface are studied through transport measurements under ultrahigh vacuum environment. The ZnPc molecules are found to…
View article: Spin-orbital Yu-Shiba-Rusinov states in single Kondo molecular magnet
Spin-orbital Yu-Shiba-Rusinov states in single Kondo molecular magnet Open
Studies of single-spin objects are essential for designing emergent quantum states. We investigate a molecular magnet Tb 2 Pc 3 interacting with a superconducting Pb(111) substrate, which hosts unprecedented Yu-Shiba-Rusinov (YSR) subgap s…
View article: Persistent homology-based descriptor for machine-learning potential of amorphous structures
Persistent homology-based descriptor for machine-learning potential of amorphous structures Open
High-accuracy prediction of the physical properties of amorphous materials is challenging in condensed-matter physics. A promising method to achieve this is machine-learning potentials, which is an alternative to computationally demanding …
View article: Topological descriptor of thermal conductivity in amorphous Si
Topological descriptor of thermal conductivity in amorphous Si Open
Quantifying the correlation between the complex structures of amorphous materials and their physical properties has been a longstanding problem in materials science. In amorphous Si, a representative covalent amorphous solid, the presence …
View article: Relationship between local coordinates and thermal conductivity in amorphous carbon
Relationship between local coordinates and thermal conductivity in amorphous carbon Open
To determine the correlation between local structure and thermal conductivity of amorphous carbon, we investigated heat conduction in 216-atom systems with different densities (2.0–3.4 g/cm3) using the ab initio molecular dynamics approach…
View article: Using neural network potential to study point defect properties in multiple charge states of GaN with nitrogen vacancy
Using neural network potential to study point defect properties in multiple charge states of GaN with nitrogen vacancy Open
Investigation of charged defects is necessary to understand the properties of semiconductors. While density functional theory calculations can accurately describe the relevant physical quantities, these calculations increase the computatio…
View article: <i>Ab initio</i> analysis for the initial process of Joule heating in semiconductors
<i>Ab initio</i> analysis for the initial process of Joule heating in semiconductors Open
To investigate the initial process of Joule heating in semiconductors microscopically and quantitatively, we developed a theoretical framework for the evaluation of the carrier energy relaxation in semiconductors under a high electric fiel…
View article: Alloying Process at the Interface of Au-Li Studied Using Neural Network Potential
Alloying Process at the Interface of Au-Li Studied Using Neural Network Potential Open
In this paper, we report construction of neural network potentials (NNPs) of Au-Li binary systems based on density functional theory (DFT) calculations and analyses of alloying properties. To accelerate construction of NNPs, we proposed an…
View article: Topological descriptor of thermal conductivity in amorphous materials
Topological descriptor of thermal conductivity in amorphous materials Open
Quantifying the correlation between the complex structures of amorphous materials and their physical properties has been a long-standing problem in materials science. In amorphous Si, a representative covalent amorphous solid, the presence…
View article: How mass disorder affects heat conduction in ternary amorphous alloys
How mass disorder affects heat conduction in ternary amorphous alloys Open
Thermal management is critical in devices that use amorphous semiconductors. Recent studies have revealed how size and mass disorder affect heat conduction, but the effects of more-extreme mass and lattice disorder are also relevant. Here,…
View article: Phase stability of Au-Li binary systems studied using neural network potential
Phase stability of Au-Li binary systems studied using neural network potential Open
The miscibility of Au and Li exhibits a potential application as an adhesion\nlayer and electrode material in secondary batteries. Here, to explore alloying\nproperties, we constructed a neural network potential (NNP) of Au-Li binary\nsyst…
View article: Electron-phonon Coupling and Inelastic Electron Tunneling Spectroscopy
Electron-phonon Coupling and Inelastic Electron Tunneling Spectroscopy Open
Inelastic electron tunneling spectroscopy (IETS) combined with scanning tunneling microscopy (STM) allows us to acquire vibrational signals at surfaces. In STM-IETS, a tunneling electron from the STM tip excites vibrations whenever the ene…
View article: Theoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals (Ca, Sr, Ba)
Theoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals (Ca, Sr, Ba) Open
We investigated the possibility of superconductivity in monolayer hexagonal boron nitride (h-BN) doped using group-1 (Li, Na, K) and group-2 (Be, Mg, Ca, Sr, Ba) atoms via ab initio calculations. Consequently, we reveal that Sr- and Ba-dop…
View article: Straintronic effect for superconductivity enhancement in Li-intercalated bilayer MoS<sub>2</sub>
Straintronic effect for superconductivity enhancement in Li-intercalated bilayer MoS<sub>2</sub> Open
We demonstrated that the superconductivity in Li-intercalated bilayer MoS2 can be enhanced by both compressive and tensile strains with different mechanisms.
View article: Phonon Angular Momentum Induced by the Temperature Gradient
Phonon Angular Momentum Induced by the Temperature Gradient Open
Phonon modes in crystals can have angular momenta in general. It nevertheless cancels in equilibrium when the time-reversal symmetry is preserved. In this Letter, we show that when a temperature gradient is applied and heat current flows i…
View article: Mechanically tunable spontaneous vertical charge redistribution in few-layer WTe2
Mechanically tunable spontaneous vertical charge redistribution in few-layer WTe2 Open
Broken symmetry is the essence of exotic properties in condensed matters. Tungsten ditelluride, WTe$_2$, exceptionally takes a non-centrosymmetric crystal structure in the family of transition metal dichalcogenides, and exhibits novel prop…
View article: Study of Li atom diffusion in amorphous Li3PO4 with neural network potential
Study of Li atom diffusion in amorphous Li3PO4 with neural network potential Open
To clarify atomic diffusion in amorphous materials, which is important in novel information and energy devices, theoretical methods having both reliability and computational speed are eagerly anticipated. In the present study, we applied n…
View article: Theoretical prediction of phonon-mediated superconductivity with <i>T</i> <sub>c</sub> ≈ 25 K in Li-intercalated hexagonal boron nitride bilayer
Theoretical prediction of phonon-mediated superconductivity with <i>T</i> <sub>c</sub> ≈ 25 K in Li-intercalated hexagonal boron nitride bilayer Open
A superconducting transition temperature (Tc) up to 25 K in the Li-intercalated bilayer of hexagonal boron nitride (h-BN) is predicted according to ab-initio calculations. A Tc higher than that of metal-intercalated graphene (MIG) is ascri…