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Toshiaki Iitaka

Publications and source records attributed to Toshiaki Iitaka.

At least 19 recordsLinked to original sources
arXiv2026

The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates

Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the quantum lattice anharmonicity, the existing studies may result in an incomplete understanding of such a lightweight system. Here, using state-of-the-art ab initio methods incorporating quantum effects and machine learning potentials, we revisit the properties of a series of $XY$$\text{B}_{6}\text{C}_{6}$ clathrates where $X$ and $Y$ are metals. Our findings show that ionic quantum and anharmonic effects can harden the $E_g$ and $E_u$ vibrational modes, enabling the dynamical stability of 15 materials previously considered unstable in the harmonic approximation, including materials with previously unreported ($XY$)$^{1+}$ state, which is demonstrated here to be crucial to reach high critical temperatures. Further calculations based on the anisotropic Migdal-Eliashberg equation demonstrate that the $T_\text{c}$ values for KRb$\text{B}_{6}\text{C}_{6}$ and Rb$\text{B}_{3}\text{C}_{3}$ among these stabilized compounds are 102 and 115 K at 0 and 15 GPa, respectively, both being higher than $T_\text{c}$ of 92 K of KPb$\text{B}_{6}\text{C}_{6}$ at the anharmonic level. These record-high $T_\text{c}$ values, surpassing liquid nitrogen temperatures, emphasize the importance of anharmonic effects in stabilizing B-C clathrates with large electron-phonon coupling strength and advancing the search for high-$T_\text{c}$ superconductivity at (near) ambient pressure.

cond-mat.supr-con↗
arXiv2024

Data-driven design of high-temperature superconductivity among ternary hydrides under pressure

Recently, ternary clathrate hydrides are promising candidates for high-temperature superconductor. However, it is a formidable challenge to effectively hunt high-temperature superconductivity among multinary hydrides due to the expensive computational cost associated with large unit cells and huge stoichiometric choices. Here we present an efficiently data-driven strategy, including generated clathrate frameworks, the quick estimation of stability for each framework and superconducting critical temperature (Tc) for each hydride structure, to accelerate the discovery of high-temperature superconducting hydrides. Our strategy was initialized with more than one million input structures via zeolite databases and our generated dataset. As a result, such a strategy hitherto uncovered 14 prototypical hydrogen frameworks for clathrate hydrides, which is 1.5 times greater than the number (9) of previously reported prototypes. Remarkably, eleven ternary clathrate structures were predicted to have Tcs above 250 K at 300 GPa. Further extensive global structure-searching simulations support that Li2NaH17 and ThY2H24 are thermodynamically stable at 220 and 150 GPa, respectively, with Tcs approaching room temperature of 297 K and 303 K, which are promising for future synthesis. These results offer a platform to explore high-temperature superconductors via a great number of databases.

cond-mat.supr-con↗
arXiv2021

Giant electro-optic effect in chiral topological semimetal RhSi

We studied the linear electro-optic effect of chiral topological semimetal RhSi which is characterized by high-fold chiral fermions separated in energy space. We identify that the general second order conductivity $σ^{(2)}_{xyz}(ω=ω_{1}+ω_{2};ω_{1},ω_{2})$ includes a real symmetric component and an imaginary antisymmetric component, which are from the inter-band shift and intra-band injection current with frequency $ω$, respectively. The $σ^{(2)}_{xyz}$ is significantly enhanced by the high electron velocity and nontrivial band topology of chiral fermion, and modifies the phase velocity of light wave. We also predict that the electro-optic coefficient $χ_{xyz}^{(2)}(ω;ω,0)$ of chiral crystal RhSi is about 7000 pm/V at photon energy 0.01 eV and 1.1 eV, which is about 200 times that of widely used LiNbO$_{3}$ crystal. The giant electro-optic coefficient renders a relatively low half-wave voltage in order of hundreds volt, and demonstrates potential application as electro-optic crystals for the wavelength in the second telecom window of optical fiber communications.

physics.optics↗
arXiv2020

Detection of quantum geometric tensor by nonlinear optical response

Quantum geometric tensor (QGT), including a symmetric real part defined as quantum metric and an antisymmetric part defined as Berry curvature, is essential for understanding many phenomena. We studied the photogalvanic effect of a multiple-band system with time-reversal-invariant symmetry by theoretical analysis in this work. We concluded that the integral of gradient of the symmetric part of QGT in momentum space is related to the linearly photogalvanic effect, while the integral of gradient of Berry curvature is related to the circularly photogalvanic effect. Our work afforded an alternative interpretation for the photogalvanic effect in the view of QGT, and a simple approach to detect the QGT by nonlinear optical response.

cond-mat.mes-hall↗
arXiv2020

Random Phase Product Sate for Canonical Ensemble

Method of random phase product state (RPPS) is proposed to calculate canonical ensemble average of quantum systems described with matrix product states and also with tensor network states in general. The RPPS method is an extension of the method of random phase state for full Hilbert space representation. The validity of the method is confirmed by comparing the average energy of N-site antiferromagnetic spin-1/2 Heisenberg chain model with open boundary conditions with the result of direct method (for up to N=14) and minimally entangled typical thermal state (METTS) method (for N=100). Numerical advantages of the RPPS such as parallelization, combined calculation of thermal averages at different temperatures, parameters for controlling error are discussed. View point of self-averaging for the super-convergence of random state method is emphasized in addition to that of typicality.

cond-mat.str-el↗
arXiv2020

Nonlinear optical response from quantum kinetic equation

Motivated by the nonlinear Hall effect observed in topological semimetals, we studied the photocurrent by the quantum kinetic equation. We recovered the shift current and injection current discovered by Sipe et al., and the nonlinear Hall current induced by Berry curvature dipole (BCD) proposed by Inti Sodemann and Liang Fu. Especially, we further proposed that 3-form tensor can also induce photocurrent, in addition to the Berry curvature and BCD. This work will supplement the existing mechanisms for photocurrent. In contrast to the shift current induced by shift vector, all photocurrents induced by gradient/curl of Berry curvature, and high rank tensor require circularly polarized light and topologically non-trivial band structure, viz. non-vanishing Berry curvature.

cond-mat.mtrl-sci↗
arXiv2018

The impact of Hubbard- and van der Waals-corrections on the DFT calculation of epsilon-zeta transition pressure in solid oxygen

The aim of this study is to clarify the physics which governs the transition from epsilon phase to zeta phase of solid oxygen observed experimentally at 96 GPa using density functional theory (DFT). The transition was predicted at 40 GPa with PBE functional. Then the Hubbard correction was added to enhance the localization of p-orbital of oxygen. The epsilon-zeta transition pressure was significantly improved to 70 GPa. Finally, we included the non-local van der Waals correction. The transition pressure slightly increases to 80 GPa. These results demonstrate that the contribution from Hubbard term is superior to van der Waals term.

cond-mat.mtrl-sci↗
arXiv2015

GdN thin-film: Chern Insulating State on Square Lattice

Using first-principles calculations, we predict a Chern insulating phase in thin films of the ferromagnetic semi-metal GdN. In contrast to previously proposed Chern insulator candidates, which mostly rely on honeycomb lattices, this system affords a great chance to realize the quantum anomalous Hall Effect on a square lattice without either a magnetic substrate or transition metal doping, making synthesis easier. The band inversion between 5d-orbitals of Gd and 2p-orbitals of N is verified by first-principles calculation based on density functional theory, and the band gap can be as large as 100 meV within GdN trilayer. With further increase of film thickness, the band gap tends to close and the metallic bulk property becomes obvious.

cond-mat.mtrl-sci↗
arXiv2012

Pressure Induced Ferromagnetism in Cubic Perovskite SrFeO3 and BaFeO3

The spin order in cubic perovskite SrFeO3 and BaFeO3 under high pressure is studied by density functional theory (DFT) calculation with local spin density approximation plus Hubbard U (LSDA+U). At ambient pressure, A-type and G-type helical spin orders are almost degenerate in BaFeO3 whose lattice constant is 3.97Å . When the lattice constant is reduced to 3.85 Å which is same as the lattice constant of SrFeO3 at ambient pressure, G-type helical spin order becomes stable, being consistent with SrFeO3. This is because superexchange interaction is enhanced as compared with double exchange interaction. Phase transition from helical spin state to ferromagnetic state in both SrFeO3 and BaFeO3 takes place if the lattice constant is further reduced to 3.70 Å. This is because reduced local spin moment weakens the contribution from superexchange interaction. Our result agrees with recent experimental result of BaFeO3 under high pressure. Additionally, our calculation predicts that half-metal BaFeO3 at ambient pressure will become a good metal under high pressure

cond-mat.str-el↗
arXiv2012

First principles molecular dynamics study of filled ice hydrogen hydrate

We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic' structure is unstable at low temperature and/or high pressure. The 'cubic' structure reflects the symmetry at high (room) temperature where the hydrogen bond network is disordered and the hydrogen molecules are orientationally disordered due to thermal rotation. In this sense, the 'cubic' symmetry would definitely be lowered at low temperature where the hydrogen bond network and the hydrogen molecules are expected to be ordered. At room temperature and below 30 GPa, it is the thermal effects that play an essential role in stabilizing the structure in 'cubic' symmetry. Above 60 GPa, the hydrogen bonds in the framework would be symmetrized and the hydrogen bond order-disorder transition would disappear. These results also suggest the phase behavior of other filled-ice hydrates. In the case of rare gas hydrate, there would be no guest molecues rotation-nonrotation transition since the guest molecules keep their spherical symmetry at any temperature. On the contrary methane hydrate MH-III would show complex transitions due to the lower symmetry of the guest molecule. These results would encourage further experimental studies, especially NMR spectroscopy and neutron scattering, on the phases of filled-ice hydrates at high pressures and/or low temperatures.

cond-mat.mtrl-sci↗
arXiv2012

First Principles Calculation of Helical Spin Order in Iron Perovskite SrFeO3 and BaFeO3

Motivated by recent discovery of ferromagnetism in cubic perovskite BaFeO3 under small magnetic field, we investigate spin order in BaFeO3 and isostructual SrFeO3 by the first principles calculation. The on-site Coulomb and exchange interactions are necessary for the helical spin order consistent with experiments. SrFeO3 exhibits stable G-type helical order, while A- and G-type helical orders in BaFeO3 are almost degenerate at short propagating vector with tiny energetic barrier with respect to ferromagnetic spin order, explaining ferromagnetism under small field. The results are consistent with model calculation where negative charge-transfer energy is explicitly taken into account.

cond-mat.str-el↗
arXiv2012

Superconductive "sodalite"-like clathrate calcium hydride at high pressures

Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity are composed mainly of H2 fragments. Through a systematic investigation of Ca hydrides with different hydrogen contents using particle-swam optimization structural search, we show that in the stoichiometry CaH6 a body-centred cubic structure with hydrogen that forms unusual "sodalite" cages containing enclathrated Ca stabilizes above pressure 150 GPa. The stability of this structure is derived from the acceptance by two H2 of electrons donated by Ca forming a "H4" unit as the building block in the construction of the 3-dimensional sodalite cage. This unique structure has a partial occupation of the degenerated orbitals at the zone centre. The resultant dynamic Jahn-Teller effect helps to enhance electron-phonon coupling and leads to superconductivity of CaH6. A superconducting critical temperature (Tc) of 220-235 K at 150 GPa obtained from the solution of the Eliashberg equations is the highest among all hydrides studied thus far.

physics.comp-ph↗
arXiv2010

Stability of ferroelectric ice

We theoretically study the stability conditions of the ferroelectric ice of the Cmc21 structure, which has been considered, for decades, one of the most promising candidates of the low temperature proton-ordered phase of pure ice Ih. It turned out that the Cmc21 structure is stable only with a certain amount of dopant and the true proton-ordered phase of pure ice Ih remains to be found at lower temperature. Implication for spin ice is mentioned.

cond-mat.mtrl-sci↗
arXiv2009

Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond

Quantum-mechanical molecular-dynamics simulations are carried out to explore possible precursor states of nano-polycrystalline diamond, a novel ultra-hard material produced directly from graphite. Large-scale simulation with 10^5 atoms is realized by using the ' order-N' simulation code 'ELSES' (http://www.elses.jp). The simulation starts with a diamond structure that contains initial structural defects and results in a mixture of graphite(sp^2)-like and diamond(sp^3)-like regions as nano-meter-scale domains. We speculate that the domains are metastable and are possible candidates of the precursor structures.

cond-mat.mtrl-sci↗
arXiv2007

Linear scaling calculation of a n-type GaAs quantum dot

A linear scale method for calculating electronic properties of large and complex systems is introduced within a local density approximation. The method is based on the Chebyshev polynomial expansion and the time-dependent method, which is tested in calculating the electronic structure of a model n-type GaAs quantum dot.

cond-mat.mes-hall↗
arXiv2007

The Chamomile Scheme: An Optimized Algorithm for N-body simulations on Programmable Graphics Processing Units

We present an algorithm named "Chamomile Scheme". The scheme is fully optimized for calculating gravitational interactions on the latest programmable Graphics Processing Unit (GPU), NVIDIA GeForce8800GTX, which has (a) small but fast shared memories (16 K Bytes * 16) with no broadcasting mechanism and (b) floating point arithmetic hardware of 500 Gflop/s but only for single precision. Based on this scheme, we have developed a library for gravitational N-body simulations, "CUNBODY-1", whose measured performance reaches to 173 Gflop/s for 2048 particles and 256 Gflop/s for 131072 particles.

astro-ph↗