Takashi Koretsune

Effect of van Hove singularities on high-Tc superconductivity in H3S

One of interesting open questions for the high transition temperature (Tc) superconductivity in sulfur hydrides is why high pressure phases of H3S have extremely high Tcs. Recently, it has been pointed out that the presence of the van Hove singularities (vHs) around the Fermi level is crucial. However, while there have been quantitative estimates of Tc based on the Migdal-Eliashberg theory, the energy dependence of the density of states (DOS) has been neglected to simplify the Eliashberg equation. In this study, we go beyond the constant DOS approximation and explicitly consider the electronic structure over 40eV around the Fermi level. In contrast with the previous conventional calculations, this approach with a sufficiently large number of Matsubara frequencies enables us to calculate Tc without introducing the empirical pseudo Coulomb potential. We show that while H3S has much higher Tc than H2S for which the vHs is absent, the constant DOS approximation employed so far seriously overestimates (underestimates) Tc by ~ 60K (~ 10K) for H3S (H2S). We then discuss the impact of the strong electron-phonon coupling on the electronic structure with and without the vHs and how it affects the superconductivity. Especially, we focus on (1) the feedback effect in the self-consistent calculation of the self-energy, (2) the effect of the energy shift due to the zero-point motion, and (3) the effect of the changes in the phonon frequencies due to strong anharmonicity. We show that the effect of (1)-(3) on Tc is about 10-30K for both H3S and H2S. Eventually, Tc is estimated to be 181K for H3S at 250GPa and 34K for H2S at 140GPa, which explains the pressure dependence of Tc observed in the experiment. In addition, we evaluate the lowest order vertex correction beyond the Migdal-Eliashberg theory and discuss the validity of the Migdal approximation for sulfur hydrides.

Evidence for magnetic Weyl fermions in a correlated metal

Weyl fermions have been observed as three-dimensional, gapless topological excitations in weakly correlated, inversion-symmetry-breaking semimetals. However, their realization in spontaneously time-reversal-symmetry-breaking phases of strongly correlated materials has so far remained hypothetical. Here, we report experimental evidence for magnetic Weyl fermions in Mn3Sn, a non-collinear antiferromagnet that exhibits a large anomalous Hall effect, even at room temperature. Detailed comparison between angle-resolved photoemission spectroscopy (ARPES) measurements and density functional theory (DFT) calculations reveals significant bandwidth renormalization and damping effects due to the strong correlation among Mn 3d electrons. Magnetotransport measurements provide strong evidence for the chiral anomaly of Weyl fermions-namely, the emergence of positive magnetoconductance only in the presence of parallel electric and magnetic fields. Since weak magnetic fields (approximately 10 mT) are adequate to control the distribution of Weyl points and the large fictitious fields (equivalent to approximately a few hundred T) produced by them in momentum space, our discovery lays the foundation for a new field of science and technology involving the magnetic Weyl excitations of strongly correlated electron systems such as Mn3Sn.

Control of Dzyaloshinskii-Moriya interaction in Mn(1-x)Fe(x)Ge: a first-principles study.

Motivated by the recent experiment on the size and helicity control of skyrmions in Mn1−xFexGe, we study how the Dzyaloshinskii-Moriya (DM) interaction changes its size and sign in metallic helimagnets. By means of first-principles calculations, we successfully reproduce the non-trivial sign change of the DM interaction observed in the experiment. While the DM interaction sensitively depends on the carrier density or the detail of the electronic structure such as the size of the exchange splitting, its behavior can be systematically understood in terms of the distribution of anticrossing points in the band structure. By following this guiding principle, we can even induce gigantic anisotropy in the DM interaction by applying a strain to the system. These results pave the new way for skyrmion crystal engineering in metallic helimagnets.

Gate-Tuned Thermoelectric Power in Black Phosphorus

The electric field effect is a useful means of elucidating intrinsic material properties as well as for designing functional devices. The electric-double-layer transistor (EDLT) enables the control of carrier density in a wide range, which is recently proved to be an effective tool for the investigation of thermoelectric properties. Here, we report the gate-tuning of thermoelectric power in a black phosphorus (BP) single crystal flake with the thickness of 40 nm. Using an EDLT configuration, we successfully control the thermoelectric power (S) and find that the S of ion-gated BP reached +510 μV/K at 210 K in the hole depleted state, which is much higher than the reported bulk single crystal value of +340 μV/K at 300 K. We compared this experimental data with the first-principles-based calculation and found that this enhancement is qualitatively explained by the effective thinning of the conduction channel of the BP flake and nonuniformity of the channel owing to the gate operation in a depletion mode. Our results provide new opportunities for further engineering BP as a thermoelectric material in nanoscale.

A new crystalline phase of four-fold coordinated silicon and germanium

We have performed first-principles calculations for body-centered tetragonal (bct) Si and Ge consisting solely of four-fold coordinated elements. The structural optimization has been carried out based on the local density approximation (LDA) in the density functional theory (DFT). For total-energy minimized structures, quasi-particle spectra have been calculated using GW approximation. We find that the bct Si and Ge are new stable crystalline phases reachable under tensile stress with moderate magnitude. We also find that the bct Ge is a semimetal with the carrier density of 2×1019 cm−3, whereas the bct Si is a semiconductor with the indirect band gap of 0.5 eV. The calculated density of states of the bct Si and Ge show characteristic features which are discriminated from those of the diamond structures. Effective masses of conduction-band electrons and valence-band holes are found to be relatively light compared with those of the diamond Si and Ge. The origins of reduction or closure of band gaps are discussed.

Dzyaloshinskii-Moriya Interaction as a Consequence of a Doppler Shift due to Spin-Orbit-Induced Intrinsic Spin Current.

We present a physical picture for the emergence of the Dzyaloshinskii-Moriya (DM) interaction based on the idea of the Doppler shift by an intrinsic spin current induced by spin-orbit interaction under broken inversion symmetry. The picture is confirmed by a rigorous effective Hamiltonian theory, which reveals that the DM coefficient is given by the magnitude of the intrinsic spin current. Our approach is directly applicable to first principles calculations and clarifies the relation between the interaction and the electronic band structures. Quantitative agreement with experimental results is obtained for the skyrmion compounds Mn_{1-x}Fe_{x}Ge and Fe_{1-x}Co_{x}Ge.We present a physical picture for the emergence of the Dzyaloshinskii–Moriya (DM) interaction based on the idea of the Doppler shift by an intrinsic spin current induced by spin–orbit interaction under broken inversion symmetry. The picture is confirmed by a rigorous effective Hamiltonian theory, which reveals that the DM coefficient is given by the magnitude of the intrinsic spin current. The expression is directly applicable to first principles calculations and clarifies the relation between the interaction and the electronic band structures. Quantitative agreement with experimental results is obtained for the skyrmion compounds Mn1−xFexGe and Fe1−xCoxGe.

Exact diagonalization study of mott transition in the hubbard model on an anisotropic triangular lattice

We study Mott transition in the two-dimensional Hubbard model on an anisotropic triangular lattice. We use the Lanczos exact diagonalization of finite-size clusters up to eighteen sites, and calculate Drude weight, charge gap, double occupancy and spin structure factor. We average these physical quantities over twisted boundary conditions in order to reduce finite-size effects. We find a signature of the Mott transition in the dependence of the Drude weight and/or charge gap on the system size. We also examine the possibility of antiferromagnetic order from the spin structure factor. Combining these information, we propose a ground-state phase diagram which has a nonmagnetic insulating phase between a metallic phase and an insulating phase with antiferromagnetic order. Finally, we compare our results with those reported in the previous theoretical studies, and discuss the possibility of an unconventional insulating state.

Large surface relaxation in the organic semiconductor tetracene

Organic crystals are likely to have a large degree of structural relaxation near their surfaces because of the weak inter-molecular interactions. The design of organic field-effect transistors requires a detailed knowledge of the surface relaxation as the carriers usually transfer within the first few molecular layers at the semiconductor surfaces, and their transport properties reflect the structural changes through the transfer integral. Here, we report the direct observation of the surface relaxation of an organic semiconductor, a tetracene single crystal, by means of X-ray crystal truncation rod scattering measurements. A significant degree of surface relaxation is observed, taking place only in the first monolayer at the semiconductor surface. First principles calculations show that the resultant transfer integrals are completely different between the bulk and surface of the semiconductor.

Two-dimensional metallic NbS2: growth, optical identification and transport properties

Progress on researches of two-dimensional (2D) metals strongly relies on development of the growth technique. Studies on preparation of 2D metals have so far been limited, and this is in stark contrast to the situation of 2D semiconductors, where various layered semiconductors, including MoS2, WS2, MoSe2, WSe2, have been isolated in its monolayer form. In this work, we have developed a facile method to prepare 2D metallic transition metal dichalcogenides (TMDCs) by chemical vapor deposition (CVD) method, where direct growth of few-layered NbS2 (3R phase) on atomically flat hexagonal boron nitride (hBN) has been demonstrated. Structural characterization of the so-grown NbS2 was performed with atomic force microscopy, optical microscopy, electron microscopy and optical spectroscopy, revealing that the utilization of hBN as growth substrates is a key factor for the first successful CVD growth of 2D metallic TMDCs with large single-domain size (several μm). Electrical transport measurements have clearly shown that NbS2 atomic layers down to few-layer-thickness are metal. The current study opens up a new synthetic route for controllable growth of 2D layered metallic materials, which is of great importance in study of rich physics in 2D metals, as well as in search for novel 2D superconductors.

Cluster multipole theory for anomalous Hall effect in antiferromagnets

Here, the authors discover a missing link between antiferromagnetism and the Hall effect by introducing a theoretical framework based on a novel concept, cluster multipole (CMP), to characterize macroscopic magnetization of antiferromagnets. Whereas the anomalous Hall effect (AHE) is usually observed in ferromagnets and explained as an outcome of the macroscopic dipole magnetization, CMP theory reveals that a certain type of antiferromagnetic (AFM) structure induces the AHE despite no net magnetization. The new order parameters enable us to characterize the AHE in the AFM states and explain the AHE in the AFM states of Mn