arXiv subjects

Tomoya Ono

Publications and source records attributed to Tomoya Ono.

At least 19 recordsLinked to original sources

arXiv2025

Density functional theory study of effect of NO annealing on electronic structure and carrier-scattering property of 4H-SiC(0001)/SiO$_2$ interface

The effect of the nitrided layer introduced by NO annealing on the electronic structure and carrier scattering property of the 4H-SiC(0001)/SiO$_2$ interface is investigated by the density functional theory calculation using the interface models where the areal N atom density corresponds to that in practical devices. The areal N atom density is one third of the areal C atom density in practical devices. It is found that the nitrided layer screens the unfavorable Coulomb interaction of O atoms in the SiO$_2$. However, the electrons flowing under the nitrided layer are significantly scattered by the fluctuation of potential due to the low areal N atom density. These results imply that the areal N atom density should be increased so that the fluctuation of potential is suppressed.

cond-mat.mtrl-sci↗

arXiv2025

Theoretical investigation of interface atomic structure of graphene on NiFe alloy substrate

Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe alloy substrate and the adsorption energy of graphene on the NiFe alloy substrate are investigated by a density functional theory calculations to reveal the difference in the atomic structure of the interface between the two processes. It is found that Ni-rich surfaces are preferable for the bare substrate, whereas Fe surfaces are stable for the graphene adsorbed on the substrate. This result indicates that the composition ratio of the surface layer depends on the interface fabrication process.

cond-mat.mtrl-sci↗

arXiv2025

Oxygen-induced Fe surface segregation at the $L1_0$-FePd(001)/graphene heterointerface for spintronics devices: a first-principles study

We theoretically investigate the atomic-scale structure of the heterointerface formed between the (001) surface of the $L1_0$-ordered iron palladium (FePd) intermetallic alloy and graphene (Gr), namely, $L1_0$-FePd(001)/Gr, which serves as an essential component in spintronic devices. Using density functional theory (DFT) calculations, we demonstrate that the topmost surface layer consisting of Pd (Pd-terminated surface) is energetically more stable than that consisting of Fe in vacuum, and that Pd-terminated surfaces are unfavorable for graphene adsorption. In contrast, under an oxygen atmosphere, the strong Fe--O bonding stabilizes Fe-terminated surfaces. The predicted Fe--O bonds on the oxidized surface are consistent with our X-ray photoelectron spectroscopy (XPS) measurements. These results reproduce the mechanism responsible for the graphene coverage observed in recent experiments. Similar oxygen-induced Fe surface segregation has been studied in heterogeneous catalysis on FePt and FePd alloys. In this work, we exploit this mechanism as a termination-engineering strategy to fabricate high-quality 2D-material/alloy heterointerfaces for nanoscale device applications.

cond-mat.mtrl-sci↗

arXiv2023

First-principle study of spin transport property in $L1_0$-FePd(001)/graphene heterojunction

In our previous work, we synthesized a metal/2D material heterointerface consisting of $L1_0$-ordered iron-palladium (FePd) and graphene (Gr) called FePd(001)/Gr. This system has been explored by both experimental measurements and theoretical calculations. In this study, we focus on a heterojunction composed of FePd and multilayer graphene referred to as FePd(001)/$m$-Gr/FePd(001), where $m$ represents the number of graphene layers. We perform first-principles calculations to predict their spin-dependent transport properties. The quantitative calculations of spin-resolved conductance and magnetoresistance (MR) ratio (150-200%) suggest that the proposed structure can function as a magnetic tunnel junction in spintronics applications. We also find that an increase in $m$ not only reduces conductance but also changes transport properties from the tunneling behavior to the graphite $π$-band-like behavior. Additionally, we investigate the spin-transfer torque-induced magnetization switching behavior of our \color{blue} junction structures \color{black} using micromagnetic simulations. Furthermore, we examine the impact of lateral displacements (``sliding'') at the interface and find that the spin transport properties remain robust despite these changes; this is the advantage of two-dimensional material hetero-interfaces over traditional insulating barrier layers such as MgO.

cond-mat.mtrl-sci↗

arXiv2023

Valley filters using graphene blister defects from first principles

Valleytronics, which makes use of the two valleys in graphenes, attracts considerable attention and a valley filter is expected to be the central component in valleytronics. We propose the application of the graphene valley filter using blister defects to the investigation of the valley-dependent transport properties of the Stone--Wales and blister defects of graphenes by density functional theory calculations. It is found that the intervalley transition from the $\mathbf{K}$ valley to the $\mathbf{K}^\prime$ valleys is completely suppressed in some defects. Using a large bipartite honeycomb cell including several carbon atoms in a cell and replacing atomic orbitals with molecular orbitals in the tight-binding model, we demonstrate analytically and numerically that the symmetry between the A and B sites of the bipartite honeycomb cell contributes to the suppression of the intervalley transition. In addition, the universal rule for the atomic structures of the blisters suppressing the intervalley transition is derived. Furthermore, by introducing additional carbon atoms to graphenes to form blister defects, we can split the energies of the states at which resonant scattering occurs on the $\mathrm{K}$ and $\mathrm{K}^\prime$ channel electrons. Because of this split, the fully valley-polarized current will be achieved by the local application of a gate voltage.

cond-mat.mes-hall↗

arXiv2023

Density functional theory study on effect of NO annealing for SiC(0001) surface with atomic-scale steps

Density functional theory calculations for the electronic structures of the 4H-SiC(0001)/SiO$_2$ interface with atomic-scale steps are carried out to investigate the effect of NO annealing. The characteristic behavior of the conduction band edge states of SiC is strongly affected over a wide area of the interface by the Coulomb interaction of the O atoms in the SiO$_2$ region as well as the step structure of the interface, resulting in the discontinuity of the inversion layers at the step edges under the gate bias. The spatially discontinued band only allows the very limited conduction paths in the inversion layer, leading to the significantly decreased mobile carrier density. It is found that the Coulomb interaction of the O atoms is screened and the inversion layers become continuous when the nitrided layers are inserted at the interface by NO annealing. This result is in good agreement with experimental findings that the improvement of the performance of SiC metal-oxide-semiconductor field-effect-transistors by NO annealing is attributed to an increase in the mobile electron density rather than an increase in the mobility of electrons in the inversion layer.

cond-mat.mtrl-sci↗

arXiv2022

Density functional study of twisted graphene $L1_0$-FePd heterogeneous interface

Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this work, we report on the density functional study of its atomic-scale configurations, electronic and magnetic properties, and adsorption mechanism, which have not been well understood in previous experimental studies. We propose various atomic-scale models, including simple nontwisted and low-strain twisted interfaces, and analyze their energetical stability by performing structural optimizations using the van der Waals interactions of both DFT-D2 and optB86b-vdW functionals. The binding energy of the most stable structure reached $E_\mathrm{B}=-0.22$~eV/atom for DFT-D2 ($E_\mathrm{B}=-0.19$~eV/atom for optB86b-vdW). The calculated FePd-graphene spacing distance was approximately 2~Å, which successfully reproduced the experimental value. We also find out characteristic behaviors: the modulation of $π$-bands, the suppression of the site-dependence of adsorption energy, and the rise of \color{blue} moiré-like \color{black} corrugated buckling. In addition, our atomic structure is expected to help build low-cost computational models for investigating the physical properties of $L1_0$ alloys/two-dimensional interfaces.

cond-mat.mtrl-sci↗

arXiv2022

Density functional theory calculations for investigation of atomic structures of 4H-SiC/SiO$_2$ interface after NO annealing

We propose the atomic structures of the 4H-SiC/SiO$_2$ interface for the $a$, $m$, C, and Si faces after NO annealing. Our proposed structures preferentially form at the topmost layers of the SiC side of the interface, which agrees with the experimental finding of secondary-ion mass spectrometry, that is, the N atoms accumulate at the interface. In addition, the areal N-atom density is on the order of 10$^{14}$ atom/cm$^2$ for each plane, which is also consistent with the experimental result. Moreover, the electronic structure of the interface after NO annealing, in which the CO bonds are removed and the nitride layer only at the interface is inserted, is free from gap states, although some interface models before NO annealing include the gap states arising from the CO bonds near the valence band edge of the bandgap. Our results imply that NO annealing can contribute to the reduction in the density of interface defects by forming the nitride layer.

cond-mat.mtrl-sci↗

arXiv2022

Theoretical investigation of vacancy related defects at 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation

The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional theory. The difference in the total energy of the defects agrees with the experimental results concerning the dencity of defects. We found that the characteristic behaviors of the generation of defects are explained by the positions of vacancies and antisites in the SiC(000$\bar{1}$) substrate and that the formation of silicon and carbon vacancies is relevant to the generation mechanism of defects. The generation of silicon and carbon vacancies is attributed to the termination of dangling bonds by H atoms introduced by wet oxidation, resulting in generation of carbon-antisite--carbon-vacancy and divacancies defects in wet oxidation.

cond-mat.mtrl-sci↗

arXiv2021

First-principles study on structure and anisotropy of high N-atom density layer in 4H-SiC

A nitridation annealing process is well employed to reduce interface trap states that degrade the channel mobility of 4H-SiC/SiO${}_2$ metal-oxide-semiconductor field-effect transistor. In recent experiments, the existence of high N-atom density layers at the annealed interface is reported and their concentrations are known to be anisotropic in the crystal planes. Until now, the role of atomic structure and the electronic states surrounding the N atoms incorporated by the nitridation annealing process on the origin of anisotropy is not well understood. In this work, we propose a simplified atomic-scale model structure of 4H-SiC with the a high N-atom density layer ($\sim 10^{15}~\mathrm{atom}/\mathrm{cm}^2$), which is of the order of the experimental observation. We use bulk 4H-SiC as host crystal and consider several sets of the atomic configurations of the N-atom incorporated structure at the quasi cubic-($k$-) and hexagonal-($h$-)sites on $a$-, $m$-, and Si-(C-)planes. Based on the density functional theory calculations, we investigate the influence of the energy stability on the distribution directions. Although our bulk model is simplified compared to the realistic interface structures, we confirm significant difference among models and observe that the incorporation of N atoms on the $a$-face is stable. Furthermore, from the analysis of the electronic states, we suggest that this anisotropy of the formation energy originates from the change of the coordinating number due to the difference in geometric configurations of the N-atom incorporated structures.

cond-mat.mtrl-sci↗

arXiv2020

Efficient calculation of the Green's function in scattering region for electron-transport simulations

We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based on real-space finite-difference formalism, we can suppress the increase in the computational cost, which is generally proportional to the cube of the system length to a linear order. This enables us to perform the transport calculations of double-walled carbon nanotubes~(DWCNTs) with 196,608 atoms. We find that the conductance spectra exhibit different properties depending on the periodicity of doped impurities in DWCNTs and they differ from the properties for systems with less than 1,000 atoms.

cond-mat.mes-hall↗

arXiv2018

Efficient and Scalable Calculation of Complex Band Structure using Sakurai-Sugiura Method

Complex band structures (CBSs) are useful to characterize the static and dynamical electronic properties of materials. Despite the intensive developments, the first-principles calculation of CBS for over several hundred atoms is still computationally demanding. We here propose an efficient and scalable computational method to calculate CBSs. The basic idea is to express the Kohn-Sham equation of the real-space grid scheme as a quadratic eigenvalue problem and compute only the solutions which are necessary to construct the CBS by Sakurai-Sugiura method. The serial performance of the proposed method shows a significant advantage in both runtime and memory usage compared to the conventional method. Furthermore, owing to the hierarchical parallelism in Sakurai-Sugiura method and the domain-decomposition technique for real-space grids, we can achieve an excellent scalability in the CBS calculation of a boron and nitrogen doped carbon nanotube consisting of more than 10,000 atoms using 2,048 nodes (139,264 cores) of Oakforest-PACS.

cond-mat.mtrl-sci↗

arXiv2018

Contour integral method for obtaining the self-energy matrices of electrodes in electron transport calculations

We propose an efficient computational method for evaluating the self-energy matrices of electrodes to study ballistic electron transport properties in nanoscale systems. To reduce the high computational cost incurred in large systems, a contour integral eigensolver based on the Sakurai-Sugiura method combined with the shifted biconjugate gradient method is developed to solve exponential-type eigenvalue problem for complex wave vectors. A remarkable feature of the proposed algorithm is that the numerical procedure is very similar to that of conventional band structure calculations. We implement the developed method in the framework of the real-space higher-order finite difference scheme with nonlocal pseudopotentials. Numerical tests for a wide variety of materials validate the robustness, accuracy, and efficiency of the proposed method. As an illustration of the method, we present the electron transport property of the free-standing silicene with the line defect originating from the reversed buckled phases.

cond-mat.mtrl-sci↗

arXiv2017

Improvement of accuracy of wave-function-matching method for transport calculation

The wave-function-matching (WFM) technique for first-principles transport-property calculations was modified by Sørensen {\it et al.} so as to exclude rapidly decreasing evanescent waves [Sørensen {\it et al.}, Phys. Rev. B {\bf 77}, 155301 (2008)]. However, this method lacks translational invariance of the transmission probability with respect to insertion of matching planes and consistency between the sum of the transmission and reflection probabilities and the number of channels in the transition region. We reformulate the WFM method since the original methods are formulated to include all the generalized Bloch waves. It is found that the translational invariance is destroyed by the overlap of the layers between the electrode and transition regions and by the pseudoinverses used to exclude the rapidly decreasing evanescent waves. We then devise a method that removes the overlap and calculates the transmission probability without the pseudoinverses. As a result, we find that the translational invariance of the transmission probability with respect to insertion of the extra layers is properly retained and the sum of the transmission and reflection probabilities exactly agrees with the number of channels. In addition, we prove that the accuracy in the transmission probability of this WFM technique is comparable with that obtained by the nonequilibrium Green's function method. Furthermore, we carry out the electron transport calculations on two-dimensional graphene sheets embedded with B--N line defects sandwiched between a pair of semi-infinite graphene electrodes and find the dependence of the electron transmission on the transverse momentum perpendicular to the direction of transport.

cond-mat.mes-hall↗

arXiv2016

First-principles calculation method and its applications for two-dimensional materials

We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density functional theory. The real-space finite-difference formalism enables us to treat truly 2D computational models by imposing individual boundary condition on each direction. The formulae for practical computations under the boundary conditions specific to the 2D materials are derived and the electronic band structures of 2D materials are demonstrated using the proposed method. Additionally, we introduce other first-principles works on the MoS2 monolayer focusing on the modulation of electronic and magnetic properties originating from lattice defects.

cond-mat.mes-hall↗

arXiv2016

Intrinsic origin of electron scattering at 4H-SiC(0001)/SiO$_2$

We introduce a first-principles study to clarify the carrier-scattering property at the SiC/SiO$_2$. Interestingly, the electron transport at the conduction-band edge is significantly affected by the introduction of oxygen, even though there are no electrically active defects. The origin of the large scattering is explained by the behavior of the internal-space states (ISSs). Moreover, the effect of the ISSs is larger than that of the electrically active carbon-related defects. This result indicates that an additional scattering not considered in a conventional Si/SiO$_2$ occurs at the SiC/SiO$_2$.

cond-mat.mtrl-sci↗

arXiv2015

Real-space method for first-principles electron-transport calculations: self-energy terms of electrodes for large systems

We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are advantageous for execution on massively parallel computers, large-scale transport calculations are hampered by the computational cost and numerical instability of the computation of the self-energy terms. Using the orthogonal complement vectors of the space spanned by the generalized Bloch waves that actually contribute to transport phenomena, the computational accuracy of transport properties is significantly improved with a moderate computational cost. To demonstrate the efficiency of the present technique, the electron-transport properties of a Stone-Wales (SW) defect in graphene and silicene are examined. The resonance scattering of the SW defect is observed in the conductance spectrum of silicene since the $σ^\ast$ state of silicene lies near the Fermi energy. In addition, we found that one conduction channel is sensitive to a defect near the Fermi energy, while the other channel is hardly affected. This characteristic behavior of the conduction channels is interpreted in terms of the bonding network between the bilattices of the honeycomb structure in the formation of the SW defect. The present technique enables us to distinguish the different behaviors of the two conduction channels in graphene and silicene owing to its excellent accuracy.

cond-mat.mes-hall↗

arXiv2015

Interplay between O defects and SiC stacking at the SiC/SiO$_2$ interface

We investigate the effect of SiC stacking on the 4H-SiC/SiO$_2$ interface, both in the presence and absence of O defects, which appear during thermal oxidation, via first principles calculations. It is known that 4H-SiC(0001) has two different surface types, depending on which of the two lattice sites, $h$ or $k$, is at the surface [K. Arima \textit{et al}., Appl. Phys. Lett. \textbf{90}, 202106 (2007)]. We find interlayer states along the conduction band edge of SiC, whose location changes depending on the interface type, and thus too the effect of defects. When $h$ sites are directly at the interface, O defects remove interfacial conduction band edge states. On the other hand, when $k$ sites are at the interface, the conduction band edge is insensitive to the presence of O defects. These differences will impact on the operation of SiC devices because the most commonly used SiC based metal-oxide-semiconductor field-effect transistors rely on the electronic structure of the conduction band.

cond-mat.mtrl-sci↗