arXiv subjects

Kazuma Nakamura

Publications and source records attributed to Kazuma Nakamura.

At least 19 recordsLinked to original sources

arXiv2026

Uniaxial Compression-Induced Anisotropy and Electronic Dimensionality in the Iron-Based Superconductor FeSe

The evolution of the superconducting transition temperature ($T_c$) in FeSe was investigated under in-plane, out-of-plane, and hydrostatic compression. For pressures up to 0.6 GPa, $T_c$ increases regardless of the compression mode, consistent with the suppression of nematic ordering. However, once nematicity is suppressed, $T_c$ exhibits a striking directional dependence: out-of-plane compression shows behavior similar to the hydrostatic case, with a sharp increase in $T_c$, whereas in-plane compression suppresses superconductivity. First-principles calculations suggest that in-plane compression shifts a hybridized band of Se $p_z$ and Fe $d_{x^2-y^2}$ character so that it crosses the Fermi level along the $Γ$-Z direction, leading to the emergence of an additional metallic band. This leads to an increased three-dimensionality of the electronic structure and may be interpreted as a possible Lifshitz-type change in the Fermi surface.

cond-mat.supr-con↗

arXiv2024

Reflectance spectral studies of spark plasma sintered tungsten carbide pellet

We report the first spectral reflectance of tungsten carbide (WC) as potential solar selective absorber. We developed an optical measurement system for visible to mid-infrared spectroscopy, covering the range of 0.1 to 2.5 eV, to evaluate the solar selectivity. A polycrystalline WC was prepared using spark plasma sintering method. The measured spectral reflectance of WC exhibits a low-energy plasma excitation around 0.6 eV corresponding to the cutoff energy of sunlight, consistent with ab initio calculations, thus making it preferable for the solar selective absorber. We also discuss effects of the sample quality on the spectral reflectance.

cond-mat.mtrl-sci↗

arXiv2024

Hidden Markov model analysis to fluorescence blinking of fluorescently labeled DNA

We examine quantitatively the transition process from emitting to not-emitting states of fluorescent molecules with a machine learning technique. In a fluorescently labeled DNA, the fluorescence occurs continuously under irradiation, but it often transfers to the not-emitting state corresponding to a charge-separated state. The trajectory of the fluorescence consists of repetitions of light-emitting (ON) and not-emitting (OFF) states, called blinking, and it contains a very large amount of noise due to the several reasons, so in principle, it is difficult to distinguish the ON and OFF states quantitatively. The fluorescence trajectory is a typical stochastic process, and therefore requires advanced time-series data analysis. In the present study, we analyze the fluorescence trajectories using a hidden Markov model, and calculate the probability density of the ON and OFF duration. From the analysis, we found that the ON-duration probability density can be well described by an exponential function, and the OFF-duration probability density can be well described by a log-normal function, which are verified in terms of Kolmogorov-Smirnov test. The time-bin dependence in the fluorescence trajectory on the probability density is carefully analyzed. We also discuss the ON and OFF processes from failure-rate analysis used in life testing of semiconductor devices.

cond-mat.mtrl-sci↗

arXiv2024

MoHeat: A Modular Platform for High-Responsive Non-Contact Thermal Feedback Interactions

MoHeat is a modular hardware and software platform designed for rapid prototyping of highly responsive, non-contact thermal feedback interactions. In our previous work, we developed an intensity-adjustable, highly responsive, non-contact thermal feedback system by integrating the vortex effect and thermal radiation. In this study, we further enhanced the system by developing an authoring tool that allows users to freely adjust the intensity of thermal stimuli, the duration of stimuli, the delay time before stimuli, and the interval between alternating hot and cold stimuli. This modular approach enables countless combinations of non-contact thermal feedback experiences.

cs.HC↗

arXiv2023

Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications

We present an ab initio calculation to understand electronic structures and optical properties of a tungsten carbide WC being a major component of a TiCN-based cermet. We found that the WC has a fairly low-energy plasma excitation $\sim$0.6 eV (2 $μ$m) and therefore can be a good constituent of a solar selective absorber. The evaluated figure of merit for photothermal conversion is prominently high compared to those of the other materials included in the TiCN-based cermet. The imaginary part of the dielectric function is considerably small around the zero point of the real part of the dielectric function, corresponding to the plasma excitation energy. Therefore, a clear plasma edge appeared, ensuring the high performance of the WC as the solar absorber.

cond-mat.mtrl-sci↗

arXiv2022

Hidden Markov model analysis for fluorescent time series of quantum dots

We present a hidden Markov model analysis for fluorescent time series of quantum dots. A fundamental quantity to measure optical performance of the quantum dots is a distribution function for the light-emission duration. So far, to estimate it, a threshold value for the fluorescent intensity was introduced, and the light-emission state was evaluated as a state above the threshold. With this definition, the light-emission duration was estimated, and its distribution function was derived as a blinking plot. Due to the noise in the fluorescent data, however, this treatment generates a large number of artificially short-lived emission states, thus leading to an erroneous blinking plot. In the present paper, we propose a hidden Markov model to eliminate these artifacts. The hidden Markov model introduces a hidden variable specifying the light-emission and quenching states behind the observed fluorescence. We found that it is possible to avoid the above artifacts by identifying the state from the hidden-variable time series. We found that, from the analysis of experimental and theoretical benchmark data, the accuracy of our hidden Markov model is beyond human cognitive ability.

cond-mat.mes-hall↗

arXiv2021

Electronic correlation strength of inorganic electrides from first principles

We present a systematic study clarifying an electronic correlation trend of electrides from first principles. By using the maximally localized Wannier function and the constrained random phase approximation, we calculated the electronic correlation strength $(U-U_{nn})/|t|$ of 19 inorganic electrides, where $U$, $U_{nn}$, and $t$ are the effective onsite Coulomb repulsion, nearest-neighbor Coulomb repulsion, and the nearest-neighbor transfer integrals, respectively. The electronic correlation was found to be highly correlated with the dimensionality of the Wannier-function network of anionic electrons in electrides; the correlation strength varies in the order 0D $>>$ 1D $>$ 2D $\sim$ 3D, showing good correspondence with experimental trends, and exceeds 10 (a measure for the emergence of exotic properties) in all the 0D systems and some of the 1D materials. We also found that the electronic correlation depends on the cation species surrounding the anionic electrons; in the 1D electrides, the electronic correlation becomes stronger for cationic walls consisting of $\mathrm{Ca^{2+}}$, $\mathrm{Sr^{2+}}$, and $\mathrm{Ba^{2+}}$ in this order, and the correlation strength exceeds 10 for $\mathrm{Ba_5As_3}$. The theoretical results indicate that 0- and 1-dimensional electrides will be new research targets for studies on strongly correlated electron systems.

cond-mat.str-el↗

arXiv2021

Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12

We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective interactions are derived with the constrained random phase approximation (cRPA) method. Based on this formalism and the developed code, we derive an effective Hamiltonian of a strong spin-orbit interaction material Ca5Ir3O12. This system consists of three edge-shared IrO6 octahedral chains arranged along the c axis, and the three Ir atoms in the ab plane compose a triangular lattice. For such a complicated structure, we need to set up the Wannier spinor function under the local coordinate system. We found that a density-functional band structure near the Fermi level is formed by local dxy and dyz orbitals. Then, we constructed the ab initio dxy/dyz model. The estimated nearest neighbor transfer t is close to 0.2 eV, and the cRPA onsite U and neighboring V electronic interactions are found to be 2.4-2.5 eV and 1 eV, respectively. The resulting characteristic correlation strength defined by (U-V)/t is above 7, and thus this material is classified as a strongly correlated electron system. The onsite transfer integral involved in the spin-orbit interaction is 0.2 eV, which is comparable to the onsite exchange integrals near 0.2 eV, indicating that the spin-orbit-interaction physics would compete with the Hund physics. Based on these calculated results, we discuss possible rich ground-state low-energy electronic structures of spin, charge and orbitals with competing Hund, spin-orbit and strong correlation physics.

cond-mat.str-el↗

arXiv2020

RESPACK: An ab initio tool for derivation of effective low-energy model of material

RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. Automatic generation scripts that convert the band-structure results to the RESPACK inputs are prepared for xTAPP and Quantum ESPRESSO. An input file for specifying the RESPACK calculation conditions is designed pursuing simplicity and is given in the Fortran namelist format. RESPACK supports hybrid parallelization using OpenMP and MPI and can treat large systems including a few hundred atoms in the calculation cell.

cond-mat.str-el↗

arXiv2019

Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2

Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact with the electrons in the Nd layer. We show that three orbitals are necessary to represent the electronic structure around the Fermi level: Ni 3dx2-y2, Nd 5d3z2-r2, and a bonding orbital made from an interstitial s orbital in the Nd layer and the Nd 5dxy orbital. By constructing a three-orbital model for these states, we find that the hybridization between the Ni 3dx2-y2 state and the states in the Nd layer is tiny. We also find that the metallic screening by the Nd layer is not so effective in that it reduces the Hubbard U between the Ni 3dx2-y2 electrons just by 10--20 %. On the other hand, the electron-phonon coupling is not strong enough to mediate superconductivity of Tc ~ 10 K. These results indicate that NdNiO2 hosts an almost isolated correlated 3dx2-y2 orbital system. We further study the possibility of realizing a more ideal single-orbital system in the Mott-Hubbard regime. We find that the Fermi pockets formed by the Nd-layer states dramatically shrink when the hybridization between the interstitial s state and Nd 5dxy state becomes small. By an extensive materials search, we find that the Fermi pockets almost disappear in NaNd2NiO4 and NaCa2NiO3.

cond-mat.supr-con↗

arXiv2015

Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3

We present ab initio GW plus cumulant-expansion calculations for an organic compound (TMTSF)2PF6 and a transition-metal oxide SrVO3. These materials exhibit characteristic low-energy band structures around the Fermi level, which bring about interesting low-energy properties; the low-energy bands near the Fermi level are isolated from the other bands and, in the isolated bands, unusually low-energy plasmon excitations occur. To study the effect of this low-energy-plasmon fluctuation on the electronic structure, we calculate spectral functions and photoemission spectra using the ab initio cumulant expansion of the Green's function based on the GW self-energy. We found that the low-energy plasmon fluctuation leads to an appreciable renormalization of the low-energy bands and a transfer of the spectral weight into the incoherent part, thus resulting in an agreement with experimental photoemission data.

cond-mat.str-el↗

arXiv2013

Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors

To investigate the possibility whether electron-phonon coupling can enhance orbital fluctuations in iron-based superconductors, we develop an ab initio method to construct the effective low-energy models including the phonon-related terms. With the derived effective electron-phonon interactions and phonon frequencies, we estimate the static part (ω=0) of the phonon-mediated effective on-site intra- or inter-orbital electron-electron attractions as ~ -0.4 eV and exchange or pair-hopping terms as ~ -0.02 eV. We analyze the model with the derived interactions together with the electronic repulsions within the random phase approximation. We find that the enhancement of the orbital fluctuations due to the electron-phonon interactions is small, making the spin fluctuations dominant. As a result, the superconducting state with the sign reversal in gap functions ($s_\pm$-wave) is realized.

cond-mat.supr-con↗

arXiv2013

Ab initio GW calculation for organic compounds (TMTSF)2PF6

We present an ab initio GW calculation to study dynamical effects on an organic compound (TMTSF)2PF6. Calculated polarized reflectivities reproduce experimental plasma edges at around 0.2 eV for E||b' and 1.0 eV for E||a. The low-energy plasmons come out from the low-energy narrow bands energetically isolated from other higher-energy bands, and affect the low-energy electronic structure via the GW-type self-energy. Because of the quasi-one-dimensional band structure, a large plasmon-induced electron scattering is found in the low-energy occupied states along the X-M line.

cond-mat.str-el↗

arXiv2012

Ab initio two-dimensional multiband low-energy models of EtMe_3Sb[Pd(dmit)_2]_2 and κ-(BEDT-TTF)_2Cu(NCS)_2 with comparisons to single-band models

We present ab initio two-dimensional extended Hubbard-type multiband models for EtMe_3Sb[Pd(dmit)_2]_2 and κ-(BEDT-TTF)_2Cu(NCS)_2, after a downfolding scheme based on the constrained random phase approximation (cRPA) and maximally-localized Wannier orbitals, together with the dimensional downfolding. In the Pd(dmit)_2 salt, the antibonding state of the highest occupied molecular orbital (HOMO) and the bonding/antibonding states of the lowest unoccupied molecular orbital (LUMO) are considered as the orbital degrees of freedom, while, in the κ-BEDT-TTF salt, the HOMO-antibonding/bonding states are considered. Accordingly, a three-band model for the Pd(dmit)_2 salt and a two-band model for the κ-(BEDT-TTF) salt are derived. We derive single band models for the HOMO-antibonding state for both of the compounds as well.

cond-mat.str-el↗

arXiv2012

Effective Onsite Interaction for Dynamical Mean-Field Theory

A scheme to incorporate non-local polarizations into the dynamical mean-field theory (DMFT) and a tailor-made way to determine the effective interaction for the DMFT are systematically investigated. Applying it to the two-dimensional Hubbard model, we find that non-local polarizations induce a non-trivial filling-dependent anti-screening effect for the effective interaction. The present scheme combined with density functional theory offers an ab initio way to derive effective onsite interactions for the impurity problem in DMFT. We apply it to SrVO3 and find that the anti-screening competes with the screening caused by the off-site interaction.

cond-mat.str-el↗

arXiv2012

High-temperature Superconductivity in Layered Nitrides β-Li$_x$MNCl (M = Ti, Zr, Hf): Insights from Density-functional Theory for Superconductors

We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides β-Li$_x$MNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures Tc of a wide range of phonon-mediated superconductors. In the present case, however, our calculated Tc$\leq$4.3 K (M=Zr) and $\leq$10.5 K (M=Hf) are found to be less than a half of the experimental Tc. In addition, Tc obtained in the present calculation increases with the doping concentration x, opposite to that observed in the experiment. Our results indicate that we need to consider some elements missing in the present SCDFT based on the Migdal-Eliashberg theory.

cond-mat.supr-con↗

arXiv2012

Mott Transition and Phase Diagram of $κ$-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method

We present an ab initio analysis for the ground-state properties of a correlated organic compound $κ$-(BEDT-TTF)2Cu(NCS)2. First, we derive an effective two-dimensional low-energy model from first principles, having short-ranged transfers and short-ranged Coulomb and exchange interactions. Then, we perform many-variable variational Monte Carlo calculations for this model and draw a ground-state phase diagram as functions of scaling parameters for the onsite and off-site interactions. The phase diagram consists of three phases; a paramagnetic metallic phase, an antiferromagnetic (Mott) insulating phase, and a charge-ordered insulating phase. In the phase diagram, the parameters for the real compound are close to the first-order Mott transition, being consistent with experiments. We show that the off-site Coulomb and exchange interactions affect the phase boundary; (i) they appreciably stabilize the metallic state against the Mott insulating phase and (ii) enhance charge fluctuations in a wide parameter region in the metallic phase. We observe arc-like structure in Fermi surface around the region where the charge fluctuations are enhanced. Possible relevance of the charge fluctuations to the experimentally observed dielectric anomaly in the $κ$-BEDT-TTF family compounds is also pointed out.

cond-mat.str-el↗

arXiv2011

Ab initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-based Superconductors

We predict that iron-based superconductors discovered near d6 configuration (5 Fe 3d orbitals filled by 6 electrons) is located on the foot of an unexpectedly large dome of correlated electron matter centered at the Mott insulator at d5 (namely, half filling). This is based on the many-variable variational Monte-Carlo results for ab initio low-energy models derived by the downfolding. The d5 Mott proximity extends to subsequent emergence of incoherent metals, orbital differentiations due to the Mott physics and Hund's-rule coupling, followed by antiferromagnetic quantum criticality, in quantitative accordance with available experiments.

cond-mat.str-el↗