arXiv subjects

Tatsuya Shishidou

Publications and source records attributed to Tatsuya Shishidou.

18 recordsLinked to original sources

arXiv2026

Symmetry-required Orbital Selectivity in Monolayer FeSe

Orbital-selective correlations have been observed to play an important role in Fe-based superconductors. Here, in contrast to previous site-local Mott transition-based origins, we present a band-theory-based mechanism for orbital-selective physics in monolayer FeSe, for which only electron pockets appear. Underlying our mechanism is the observation in density functional theory (DFT) calculations that around the M point in the Brillouin zone, antiferromagnetic fluctuations are strongly coupled to electrons in $x^2-y^2$ orbitals but weakly coupled to those in $\{xz,yz\}$ orbitals. Symmetry-arguments reveal that this orbital selective coupling originates from the different intertwined orbital and Fe-site sublattice Bloch wavefunctions for these two sets of orbitals at the M point, specifically, the $x^2-y^2$ orbitals can be Fe-site localized. The strong coupling of electrons in $x^2-y^2$ orbitals to the magnetic fluctuations enables orbital-selective electronic renormalizations that can account for important features of our angle-resolved photoemission spectroscopy (ARPES) measurements. Our symmetry-required mechanism for orbital selective physics can be generalized to a range of crystal space groups with four-fold and six-fold screw axes.

cond-mat.str-el↗

arXiv2025

Odd-parity Magnetism Driven by Antiferromagnetic Exchange

Realizing odd-parity, time-reversal-preserving, non-relativistic spin splitting is a central goal for spintronics applications. We propose a group-theory-based microscopic framework to induce odd-parity spin splitting from coplanar antiferromagnetic (AFM) states without spin-orbit coupling (SOC). We develop phenomenological models for 421 conventional period-doubling AFM systems in non-symmorphic space groups and construct minimal microscopic models for 119 of these. We find that these AFM states can attain three possible competing ground states. These ground states all break symmetries in addition to those broken by the usual AFM order. Specifically, they give rise to either odd-parity spin-splitting, nematic order, or scalar odd-parity order related to multiferroicity. Our microscopic theories reveal that the odd-parity spin-splitting energy scale is generically large and further reveal that the scalar odd-parity order gives a non-zero Berry curvature dipole without SOC. We identify 67 materials in the Magndata database for which our theory applies. We provide DFT calculations on FeSe that reveal an $h$-wave spin splitting consistent with our symmetry arguments and apply our microscopic model to determine the non-relativistic Edelstein response for CeNiAsO.

cond-mat.str-el↗

arXiv2025

Rigid muffin-tin approximation in plane-wave codes for fast modeling of phonon-mediated superconductors

We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use in all-electron codes. This approach enables the evaluation of angular-momentum-resolved electron-phonon matrix elements and McMillan-Hopfield parameters of not only elemental transition metals but also their compounds. The results are benchmarked against full-potential linearized augmented plane wave calculations, showing excellent agreement. We further outline a practical route to extract atom- and symmetry-type-resolved electron-phonon coupling constants. By enabling the use of RMTA descriptors within high-throughput workflows, this framework significantly lowers the computational cost of screening candidate superconductors, providing a valuable tool for materials discovery.

cond-mat.supr-con↗

arXiv2024

Large critical fields in superconducting Ti$_{4}$Ir$_2$O from spin-orbit coupling

The recently synthesized $η$-carbide-type superconductors exhibit large critical fields. A notable example is Ti$_4$Ir$_2$O, for which the upper critical field strongly violates the Pauli paramagnetic limit, behavior that is unusual for cubic materials that preserve inversion symmetry. Here, by combining density functional theory (DFT) and analytic modeling, we provide an explanation for this enhanced Pauli limiting field. We show that the nonsymmorphic Fd$\overline{3}$m symmetry implies that the electronic states near the X points exhibit strong spin-orbit coupling (SOC), which leads to a vanishing effective $g$-factor and enables the enhanced Pauli limiting field. Furthermore, our DFT results reveal a Van Hove singularity (VHS) peak near the X points, accounting for $\sim$65\% of the total density of states (DOS), occurring near the chemical potential. We propose that the strong SOC and enhanced DOS in the vicinity of the X points provide the origin of the observed enhanced critical field. This leads to a prediction that the magnetic field will lead to a strongly momentum-dependent gap suppression. The gap due to electronic states away from (near to) the X points will be rapidly (slowly) suppressed by fields.

cond-mat.supr-con↗

arXiv2024

Resonant Ultrasound Spectroscopy for Irregularly-Shaped Samples and its Application to Uranium Ditelluride

Resonant ultrasound spectroscopy (RUS) is a powerful technique for measuring the full elastic tensor of a given material in a single experiment. Previously, this technique was limited to regularly-shaped samples such as rectangular parallelepipeds, spheres, and cylinders. We demonstrate a new method for determining the elastic moduli of irregularly-shaped samples, extending the applicability of RUS to a much larger set of materials. We apply this new approach to the recently-discovered unconventional superconductor UTe$_2$ and provide its elastic tensor at both 300 and 4 kelvin.

cond-mat.str-el↗

arXiv2024

Spin-orbit enabled unconventional Stoner magnetism

The Stoner instability remains a cornerstone for understanding metallic ferromagnets. This instability captures the interplay of Coulomb repulsion, Pauli exclusion, and two-fold fermionic spin degeneracy. In materials with spin-orbit coupling, this fermionic spin is generalized to a two-fold degenerate pseudospin which is typically believed to have symmetry properties as spin. Here we identify a distinct symmetry of this pseudospin that forbids it to couple to a Zeeman field. This `spinless' property is required to exist in five non-symmorphic space groups and has non-trivial implications for superconductivity and magnetism. With Coulomb repulsion, Fermi surfaces composed primarily of this spinless pseudospin feature give rise to Stoner instabilities into magnetic states that are qualitatively different than ferromagnets. These spinless-pseudospin ferromagnets break time-reversal symmetry, have a vanishing magnetization, are non-collinear, and exhibit altermagnetic-like energy band spin-splittings. In superconductors, for all pairing symmetries and field orientations, this spinless pseudospin extinguishes paramagnetic limiting. We discuss applications to superconducting UCoGe and magnetic NiS$_{2-x}$Se$_x$.

cond-mat.str-el↗

arXiv2023

Single-Component Superconductivity in UTe$_2$ at Ambient Pressure

The microscopic mechanism of Cooper pairing in a superconductor leaves its fingerprint on the symmetry of the order parameter. UTe$_2$ has been inferred to have a multi-component order parameter that entails exotic effects like time reversal symmetry breaking. However, recent experimental observations in newer-generation samples have raised questions about this interpretation, pointing to the need for a direct experimental probe of the order parameter symmetry. Here, we use pulse-echo ultrasound to measure the elastic moduli of UTe$_2$ in samples that exhibit both one and two superconducting transitions. We demonstrate the absence of thermodynamic discontinuities in the shear elastic moduli of both single- and double-transition samples, providing direct evidence that UTe$_2$ has a single-component superconducting order parameter. We further show that superconductivity is highly sensitive to compression strain along the $a$ and $c$ axes, but insensitive to strain along the $b$ axis. This leads us to suggest a single-component, odd-parity order parameter -- specifically the B$_{2u}$ order parameter -- as most compatible with our data.

cond-mat.supr-con↗

arXiv2023

Tuning quantum paramagnetism and d-wave superconductivity in single-layer iron chalcogenides by chemical pressure

By substituting S into single-layer FeSe/SrTiO3, chemical pressure is applied to tune its paramagnetic state that is modeled as an incoherent superposition of spin-spiral states. The resulting electronic bands resemble an ordered checkerboard antiferromagnetic structure, consistent with angle-resolved photoemission spectroscopy measurements. Scanning tunneling spectroscopy reveals a gap evolving from U-shaped for FeSe to V-shaped for FeS with decreasing size, attributed to a d-wave superconducting state for which nodes emerge once the gap size is smaller than the effective spin-orbit coupling.

cond-mat.supr-con↗

arXiv2023

Kramers' degenerate magnetism and superconductivity

Motivated by the recent discovery of odd-parity multipolar antiferromagnetic order in CeRh$_2$As$_2$, we examine the coexistence of such translation invariant Kramers' degenerate magnetic states and superconductivity. We show that the presence of such magnetic states generically suppresses superconductivity, whether it be spin-singlet or spin-triplet, unless the magnetic state drives a symmetry-required pair density wave (PDW) superconducting order. We apply our results to CeRh$_2$As$_2$, where no pair density wave order appears; and to the loop current order in the cuprates, where such pair density wave superconductivity must appear together with Bogoliubov Fermi surfaces. In the former case, we explain why superconductivity is not suppressed.

cond-mat.supr-con↗

arXiv2023

Superconductivity of anomalous pseudospin

Spin-orbit coupling driven by broken inversion symmetry ($I$) is known to lead to unusual magnetic response of superconductors, including extremely large critical fields for spin-singlet superconductors. This unusual response is also known to appear in materials that have $I$, provided there is local $I$-breaking: fermions participating in superconductivity reside on crystal sites that lack $I$. Here we show that this unusual response exists even when the crystal sites preserve $I$. Indeed, we argue that the symmetry of Kramers degenerate fermionic pseudospin is more relevant than the local crystal site symmetry. We examine and classify non-symmorphic materials with momentum space spin-textures that exhibit an anomalous pseudospin with different symmetry properties than usual spin-1/2. We find that this anomalous pseudospin does not depend on the existence of local $I$ breaking crystal sites and it optimizes the unusual magnetic response traditionally associated with locally noncentrosymmetric superconductors, dramatically extending the range of relevant materials. We further show this anomalous pseudospin leads to fully gapped `nodal' superconductors and provides additional insight into the breakdown of Blount's theorem for pseudospin triplet superconductors. We apply our results to UPt$_3$, BiS$_2$-based superconductors, Fe-based superconductors, and paramagnetic UCoGe.

cond-mat.supr-con↗

arXiv2020

Topological band and superconductivity in UTe$_2$

UTe$_2$ has recently been found to be a likely spin-triplet superconductor that exhibits evidence for chiral Majorana edge states. A characteristic structural feature of UTe$_2$ is inversion-symmetry related pairs of U atoms, forming rungs of ladders. Here we show how each rung's two sublattice degrees of freedom play a key role in understanding the electronic structure and the origin of superconductivity. In particular, we show that DFT+$U$ calculations generically reveal a topological band that originates from a band inversion associated with $5f$ electrons residing on these rung sublattice degrees of freedom. Furthermore, we show that a previously identified strong ferromagnetic interaction within a U-U rung leads to a pseudospin-triplet superconducting state that can account for a non-zero polar Kerr angle, observed magnetic field-temperature phase diagrams, and nodal Weyl fermions. Our analysis may also be relevant for other U-based superconductors.

cond-mat.supr-con↗

arXiv2019

Nodal topology in $d$-wave superconducting monolayer FeSe

A nodeless $d$-wave state is likely in superconducting monolayer FeSe on SrTiO$_3$. The lack of nodes is surprising but has been shown to be a natural consequence of the observed small interband spin-orbit coupling. Here we examine the evolution from a nodeless state to the nodal state as this spin-orbit coupling is increased from a topological perspective. We show that this evolution depends strongly on the orbital content of the superconducting degrees of freedom. In particular, there are two $d$-wave solutions, which we call orbitally trivial and orbitally nontrivial. In both cases, the nodes carry a $\pm 2$ topological winding number that originates from a chiral symmetry. However, the momentum space distribution of the positive and negative charges is different for the two cases, resulting in a different evolution of these nodes as they annihilate to form a nodeless superconductor. We further show that the orbitally trivial and orbitally nontrivial nodal states exhibit different Andreev flat band spectra at the edge.

cond-mat.supr-con↗

arXiv2017

Magnetic fluctuations and spin-spirals in single-layer FeSe

The magnetic properties of monolayer FeSe films are investigated via first-principles spin-spiral calculations. Although the (pi,pi) collinear antiferromagnetic (CL-AFM) mode is lowest in energy, the spin-wave energy E(q) - which exhibits intrinsic non-Heisenberg behavior - is found to be extremely very flat over a large region of the two-dimensional Brillouin zone centered at the checkerboard antiferromagnetic (CB-AFM) q=0 configuration, giving rise to a sharp peak in the spin density of states. Considering the paramagnetic state as an incoherent average over spin-spiral states, we find that resulting electronic band states around the Fermi level closely resemble the bands of the CB-AFM configuration - not the CL-AFM one - and thus providing a natural explanation of the angle-resolved photoemission observations. The presence of the SrTiO3(001) substrate, both with and without interfacial oxygen vacancies, is found to reduce the energy difference between the CB-AFM and CL-AFM states and hence enhancing the CB-AFM-like fluctuations.

cond-mat.mtrl-sci↗

arXiv2015

Coupling ferroelectricity with spin-valley physics in oxide-based heterostructure

The coupling of spin and valley physics is nowadays regarded as a promising route toward next-generation spintronic and valleytronic devices. In the aim of engineering functional properties for valleytronic applications, we focus on the ferroelectric heterostructure BiAlO3/BiIrO3, where the complex interplay among trigonal crystal field, layer degrees of freedom and spin-orbit coupling mediates a strong spin-valley coupling. Furthermore, we show that ferroelectricity provides a non-volatile handle to manipulate and switch the emerging valley-contrasting spin polarization.

cond-mat.str-el↗

arXiv2013

Electronic Structure of the Metallic Antiferromagnet PdCrO$_2$ Measured by Angle-Resolved Photoemission Spectroscopy

PdCrO$_2$ is material which has attracted interest due to the coexistence of metallic conductivity associated with itinerant Pd 4d electrons and antiferromagnetic order arising from localized Cr spins. A central issue is determining to what extent the magnetic order couples to the conduction electrons. Here we perform angle-resolved photoemission spectroscopy (ARPES) to experimentally characterize the electronic structure. We find that the Fermi surface has contributions from both bulk and surface states, which can be experimentally distinguished and theoretically verified by slab band structure calculations. The bulk Fermi surface shows no signature of electronic reconstruction in the antiferromagnetic state. This observation suggests that there is negligible interaction between the localized Cr spin structure and the itinerant Pd electrons measured by ARPES.

cond-mat.mtrl-sci↗

arXiv2013

Extremely Large Magnetoresistance in the Nonmagnetic Metal PdCoO2

Extremely large magnetoresistance is realized in the nonmagnetic layered metal PdCoO2. In spite of a highly conducting metallic behavior with a simple quasi-two-dimensional hexagonal Fermi surface, the interlayer resistance reaches up to 35000% for the field along the [1-10] direction. Furthermore, the temperature dependence of the resistance becomes nonmetallic for this field direction, while it remains metallic for fields along the [110] direction. Such severe and anisotropic destruction of the interlayer coherence by a magnetic field on a simple Fermi surface is ascribable to orbital motion of carriers on the Fermi surface driven by the Lorentz force, but seems to have been largely overlooked until now.

cond-mat.str-el↗

arXiv2010

Direct evidence of spin-split one-dimensional metallic surface state on Si(557)-Au

We report unprecedented evidence of a spin split one-dimensional metallic surface state for the system of Si(557)-Au obtained by means of high-resolution spin- and angle-resolved photoelectron spectroscopy combined with first principles calculations. The surface state shows double parabolic energy dispersions along the Au chain structure together with a reversal of the spin polarization with respect to the time-reversal symmetry point as is characteristic from the Rashba effect. Moreover, we have observed a considerably large out-of-plane spin polarization which we attribute to the highly anisotropic wave function of the gold chains.

cond-mat.mes-hall↗

arXiv2000

Band-theoretical prediction of magnetic anisotropy in uranium monochalcogenides

Magnetic anisotropy of uranium monochalcogenides, US, USe and UTe, is studied by means of fully-relativistic spin-polarized band structure calculations within the local spin-density approximation. It is found that the size of the magnetic anisotropy is fairly large (about 10 meV/unit formula), which is comparable with experiment. This strong anisotropy is discussed in view of a pseudo-gap formation, of which crucial ingredients are the exchange splitting of U 5f states and their hybridization with chalcogen p states (f-p hybridization). An anomalous trend in the anisotropy is found in the series (US>>USe<UTe) and interpreted in terms of competition between localization of the U 5f states and the f-p hybridization. It is the spin-orbit interaction on the chalcogen p states that plays an essential role in enlarging the strength of the f-p hybridization in UTe, leading to an anomalous systematic trend in the magnetic anisotropy.

cond-mat.mtrl-sci↗