arXiv subjects

Shota Ono

Publications and source records attributed to Shota Ono.

At least 37 records · Page 2Linked to original sources

arXiv2021

Metastability relationship between two- and three-dimensional crystal structures: A case study of the Cu-based compounds

Some of the three-dimensional (3D) crystal structures are constructed by stacking two-dimensional (2D) layers. It remains unclear whether this geometric concept is related to the stability of ordered compounds and whether this can be used to computational materials design. Here, using first principles calculations, we investigate the dynamical stability of copper-based compounds Cu$X$ (a metallic element $X$) in the B$_h$ and L1$_1$ structures constructed from the buckled honeycomb (BHC) structure and in the B2 and L1$_0$ structures constructed from the buckled square (BSQ) structure. We demonstrate that (i) if Cu$X$ in the BHC structure is dynamically stable, those in the B$_h$ and L1$_1$ structures are also stable. Although the interrelationship of the metastability between the BSQ and the 3D structures (B2 and L1$_0$) is not clear, we find that (ii) if Cu$X$ in the B2 (L1$_0$) structure is dynamically stable, that in the L1$_0$ (B2) is unstable, analogous to the metastability relationship between the bcc and the fcc structures in elemental metals. The total energy curves for Cu$X$ along the tetragonal and trigonal paths are also investigated.

cond-mat.mtrl-sci↗

arXiv2021

High-throughput computational search for two-dimensional binary compounds: Energetic stability versus synthesizability of three-dimensional counterparts

Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the buckled honeycomb (BHC), buckled square, B2, L1$_0$, and B$_h$ structures are studied. For the compounds that have negative formation energy in the BHC structure or the compounds that can have the B$_h$ structure, the phonon dispersions of the 2D structures are also calculated. We demonstrate that (i) a negative formation energy is neither a sufficient nor necessary condition for yielding the dynamical stability of 2D compounds; and (ii) if a compound in the B$_h$ structure has been synthesized experimentally, that in the BHC structure is dynamically stable.

cond-mat.mtrl-sci↗

arXiv2021

Lattice stability of ordered Au-Cu alloys in the warm dense matter regime

In the warm dense regime, where the electron temperature is increased to the same order of the Fermi temperature, the dynamical stability of elemental metals depends on its electronic band structure as well as its crystal structure. It has been known that phonon hardening occurs due to an enhanced internal pressure caused by electron excitations as in close-packed simple metals, whereas phonon softening occurs at a specific point in the Brillouin zone as in body-centered cubic metals. Here, we investigate the dynamical stability of binary ordered alloys (Au and Cu) in the L1$_0$ and L1$_2$ structures. By performing first principles calculations on phonon dispersions, we demonstrate that warm dense Au-Cu systems show phonon hardening behavior except the lowest frequency phonon mode at point R of AuCu in the L1$_0$ structure. We show that when a phonon mode is stabilized by long-range interatomic interactions at ambient condition, such a phonon will be destabilized by the short-range nature of the warm dense matters.

cond-mat.mtrl-sci↗

arXiv2021

Simple prediction of immiscible metal alloying based on metastability analysis

It has been known that even though two elemental metals, $X$ and $Y$, are immiscible, they can form alloys on surfaces of other metal $Z$. In order to understand such surface alloying of immiscible metals, we study the energetic stability of binary alloys, $XZ$ and $YZ$, in several structures with various coordination numbers (CNs). By analyzing the formation energy modified to enhance the subtle energy difference between metastable structures, we find that $XZ$ and $YZ$ with B2-type structure (CN$=$8) become energetically stable when the $X$ and $Y$ metals form an alloy on the $Z$ metal surface. This is consistent with the experimental results for Pb-Sn alloys on metal surfaces such as Rh(111) and Ru(0001). Some suitable metal substrates are also predicted to form Pb-Sn alloys.

cond-mat.mtrl-sci↗

arXiv2020

Theory of dynamical stability for two- and three-dimensional Lennard-Jones crystals

The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. The face-centered-cubic and hexagonal close packed structures are dynamically stable, while the body-centered cubic structure is stable only for long range LJ potentials that are characterized by relatively small integer pairs $(m,n)$. Here, we study the dynamical stability of two-dimensional (2D) LJ crystals, where the planar hexagonal, the buckled honeycomb, and the buckled square structures are assumed. We demonstrate that the stability property of 2D and 3D LJ crystals can be classified into four groups depending on $(m,n)$. The instabilities of the planar hexagonal, the buckled square, and the body-centered cubic structures are investigated within analytical expressions. The structure-stability relationship between the LJ crystals and the elemental metals in the periodic table is also discussed.

cond-mat.mes-hall↗

arXiv2020

Dynamical stability of two-dimensional metals in the periodic table

We study the dynamical stability of elemental two-dimensional (2D) metals from Li to Pb by calculating the phonon band structure from first principles, where 2D structures are assumed to be planer hexagonal, buckled honeycomb, and buckled square lattice structures. We show the relationship between the stability of 2D structures and that of three-dimensional structures. This provides a material design concept for alloys, where the similarity with regard to the stable 2D structures, rather than the energetic stability of alloy, is important to yield dynamically stable alloys.

cond-mat.mtrl-sci↗

arXiv2020

Ultrafast photoluminescence in metals: Theory and its application to silver

We study the transient photoluminescence (PL) of photoexcited metals by solving the Boltzmann equation considering the effects of electron-electron (e-e) and electron-phonon (e-ph) collisions, where the e-ph coupling function is calculated from first-principles in order to account for the energy transfer rate between electrons and phonons accurately. We apply the present scheme to the transient PL of silver and demonstrate that the agreement between the theory and experiment is good, where the effect of nonequilibrium electron distribution is significant to fit the experimental data. The effects of the nanoscale roughness at metal surfaces and the e-e umklapp scattering on ultrafast electron dynamics are also discussed.

cond-mat.mtrl-sci↗

arXiv2020

Two-dimensional square lattice polonium stabilized by the spin-orbit coupling

Polonium is known as the only simple metal that has the simple cubic (SC) lattice in three dimension. There is a debate about whether the stabilized SC structure is attributed to the scalar relativistic effect or the spin-orbit coupling (SOC). Here, we study another phase, two-dimensional (2D) polonium (poloniumene), by performing density-functional theory calculations. We show that the 2D polonium has the square lattice structure as its ground state and demonstrate that the SOC (beyond the scalar relativistic approximation) suppresses the Peierls instability and is necessary to obtain no imaginary phonon frequencies over the Brillouin zone.

cond-mat.mtrl-sci↗

arXiv2020

Revisiting the low temperature electron-phonon relaxation of noble metals

The low temperature electron-phonon (e-ph) relaxation near the surface of noble metals, Cu and Ag, is studied by using the density-functional theory approach. The appearance of the surface phonon mode can give rise to a strong enhancement of the Eliashberg function at low frequency $ω$. Assuming the Eliashberg function proportional to the square of $ω$ in the low frequency limit, the e-ph relaxation time obtained from the surface calculations is shorter than that from the bulk calculation. The calculated e-ph relaxation time for the former is in agreement with a recent experiment for thin films.

cond-mat.mtrl-sci↗

arXiv2019

Pseudo-Fermi surface and phonon softening in sodium with a stepwise electron distribution

The absorption of light by a metal disturbs the electron distribution around the Fermi surface. Here, we calculate the phonon dispersion relations of free-electron-like metal, bcc sodium, with a stepwise electron distribution function by using a model pseudo-potential method. The step can behave as a pseudo-Fermi surface, which produces the singularities at specific wavenumbers in the response function. The singularity gives rise to long-range oscillations in the interatomic potential and results in imaginary phonon frequencies around the N point.

cond-mat.mtrl-sci↗

arXiv2019

Lattice dynamics for isochorically heated metals: A model study

The electron-excitation induced bond strength variations in metals have been predicted from density-functional theory calculations and observed experimentally, while the microscopic mechanism has yet to be elucidated. Here, we present a minimal model that reproduces the phonon hardening and softening for fcc- and bcc-structured metals as a result of the electron thermal excitation. We explain why the phonon mode softens at the N point for bcc-structured metals.

cond-mat.mtrl-sci↗

arXiv2019

Modeling the relaxation processes of photoexcited solids: A short review

Ultrafast electron dynamics of solids after an absorption of femtosecond laser pulse is governed by electron-electron, electron-phonon, phonon-electron, and phonon-phonon collisions. It is of importance to construct a framework for interpreting experimental observations correctly. In this paper we review recent developments of modeling the relaxation dynamics of solids. We discuss the ultrafast relaxation in respect to the effective temperature dynamics and the excess energy dynamics.

cond-mat.mtrl-sci↗

arXiv2018

Anomalous energy shift of laterally confined two-dimensional excitons

We theoretically investigate the energy of the ground state exciton confined to two-dimensional (2D) monolayers with circular shape. Within an effective mass approach employing a nonlocal screening effect on the Coulomb potential energy, we demonstrate how the exciton energy is correlated with the radius of the circle, electron-hole reduced mass, and 2D susceptibility. In addition, we show that a dead layer around the circle edge, into which the electron-hole pair cannot penetrate, is necessary for understanding the energy shift recently observed in monolayer WSe2 quantum dots.

cond-mat.mes-hall↗

arXiv2017

Dynamical stability and low-temperature lattice specific heat of one-dimensional fullerene polymers

We theoretically investigate the dynamical stability of one-dimensional fullerene polymers by computing the phonon dispersion relations within the atomistic approach. We find that only seven models among 54 models proposed previously [J. Phys. Chem. A 119, 3048 (2015)] are dynamically stable. We show that the low temperature specific heat of them is proportional to the square root of the temperature in a wider range of temperature compared to the case of single-walled carbon nanotubes.

cond-mat.mtrl-sci↗

arXiv2017

Thermalization in simple metals: The role of electron-phonon and phonon-phonon scatterings

We study the electron and phonon thermalization in simple metals excited by a laser pulse. The thermalization is investigated numerically by solving the Boltzmann transport equation taking into account all the relevant scattering mechanism: the electron-electron, electron-phonon (e-ph), phonon-electron (ph-e), and phonon-phonon (ph-ph) scatterings. In the initial stage of the relaxation, most of the excitation energy is transferred from the electrons to phonons through the e-ph scattering. This creates hot high-frequency phonons due to the ph-e scatterings, followed by an energy redistribution between phonon subsystems through the ph-ph scatterings. This yields an overshoot of the total longitudinal-acoustic phonon energy at a time, across which a crossover occurs from a nonequilibrium state, where the e-ph and ph-e scatterings frequently occur, to a state, where the ph-ph scattering occurs to reach a thermal equilibrium. This picture is quite different from the scenario of the well-known two-temperature model (2TM). The behavior of the relaxation dynamics is compared with those calculated by several models, including the 2TM, the four-temperature model, and nonequilibrium electron or phonon models. The relationship between the relaxation time and the initial distribution function is also discussed.

cond-mat.mtrl-sci↗

arXiv2017

Nonequilibrium phonon dynamics beyond the quasiequilibrium approach

The description of nonequilibrium states of solids in a simplified manner is a challenge in the field of ultrafast dynamics. Here, the phonon thermalization in solids through the three-phonon scatterings is investigated by solving the Boltzmann transport equation (BTE). The numerical solution of the BTE shows that the transverse acoustic and longitudinal acoustic (LA) phonon temperatures are not well-defined during the relaxation, indicating the breakdown of the quasiequilibrium approximation. The development of hot and cold phonons and the backward energy flow from low to high energy phonons are observed in the initial and final stage of the relaxation, respectively. A minimal model is presented to relate the latter with the power-law decay of the LA phonon energy.

cond-mat.mtrl-sci↗

arXiv2017

Effect of one-dimensional superlattice potentials on the band gap of two-dimensional materials

Using the tight-binding approach, we analyze the effect of a one-dimensional superlattice (1DSL) potential on the electronic structure of black phosphorene and transition metal dichalcogenides. We observe that the 1DSL potential results in a decrease of the energy band gap of the two-dimensional (2D) materials. An analytical model is presented to relate the decrease in the direct-band gap to the different orbital characters between the valence band top and conduction band bottom of the 2D materials. The direct-to-indirect gap transition, which occurs under a 1DSL potential with an unequal barrier width, is also discussed.

cond-mat.mes-hall↗

arXiv2017

A simple derivation of the exact quasiparticle theory and its extension to arbitrary initial excited eigenstates

The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined together with the QP wave functions, which are not orthonormal and even not linearly independent but somewhat similar to the normal spin orbitals in the theory of the configuration interaction, by self-consistently solving the QP equation coupled with the equation for the self-energy. The electron density, kinetic and all interaction energies can be calculated using the QP wave functions. We prove in a simple way that the PE/IPE spectroscopy and therefore this QP theory can be applied to an arbitrary initial excited eigenstate. In this proof, we show that the energy-dependence of the self-energy is not an essential difficulty, and the QP picture holds exactly if there is no relaxation mechanism in the system. The validity of the present theory for some initial excited eigenstates is tested using the one-shot GW approximation for several atoms and molecules.

cond-mat.other↗