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Sb- and Se-substituted CeOBiS2 single crystals have been successfully grown using CsCl/KCl flux. Sb and Se substitution dependence of the superconductivity on CeOBiS2 was investigated and the superconducting phase diagram at above 0.3 K was described. The non-linear boundary between superconductivity and non-superconductivity was revealed., Comment: 16 pages, 2 figures

The polynomial machine learning potentials (MLPs) described by polynomial rotational invariants have been systematically developed for various systems and used in diverse applications in crystalline states. In this study, we systematically investigate the predictive power of the polynomial MLPs for liquid structural properties in 22 elemental systems with diverse chemical bonding properties, including those showing anomalous melting behavior, such as Si, Ge, and Bi. We compare liquid structural properties obtained from molecular dynamics simulations using the density functional theory (DFT) calculation, the polynomial MLPs, and other interatomic potentials in the literature. The current results demonstrate that the polynomial MLPs consistently exhibit high predictive power for liquid structural properties with the same accuracy as that of typical DFT calculations., Comment: REVTeX 4-2, 30 pages with 35 figures

Sb-substituted CeOBiS2 single crystals with 0.2-1.0 mm size have been successfully grown using CsCl/KCl flux. Sb substitution strongly suppressed the superconductivity in CeOBiS2, and the substitution of more than approximately 4 atomic percent in Bi-site disappeared the superconductivity at a measurement range of above 0.36 K. Furthermore, the drastic change of c-axis lattice parameter was observed in a neighborhood to Sb substitution amount, which maybe suggests the structural transition in CeOBiS2. The Ce valence state of the obtained single crystals was evaluated. However, the established correlations between Ce valence state and superconductivity could not be revealed.

A spin space group provides a suitable way to fully exploit the symmetry of a spin arrangement with a negligible spin-orbit coupling. There has been a growing interest in applying spin symmetry analysis with the spin space group in the field of magnetism. However, there is no established algorithm to search for spin symmetry operations of the spin space group. This paper presents an exhaustive algorithm for determining spin symmetry operations of commensurate spin arrangements. The present algorithm searches for spin symmetry operations from the symmetry operations of a corresponding nonmagnetic crystal structure and determines their spin-rotation parts by solving a Procrustes problem. An implementation is distributed under a permissive free software license in spinspg v0.1.1: https://github.com/spglib/spinspg.

Superconductors are influenced by high-entropy alloys (HEAs); these have been investigated in various functional materials. REOBiS$_2$ (RE = La, Ce, Pr, Nd, Sm, and Gd in different combinations) single crystals with HEAs at the RE-site were successfully grown using the flux method. The obtained crystals were plate-shaped (1 mm$^2$) with a well-developed c-plane. Ce was present in both trivalent (Ce$^{3+}$) and tetravalent (Ce$^{4+}$) electronic configurations; the concentration of Ce$^{4+}$ at the RE-site was approximately 10 at% in all single crystals. The single crystals showed superconducting transition temperature with zero resistivity within 1.2-4.2 K. The superconducting transition temperature, superconducting anisotropy, electronic specific heat coefficient, and Debye temperature of the crystals were not correlated with the mixed entropy at the RE-site. Except for the electronic specific heat coefficient, the variation of these parameters as a function of mixed entropy showed different trends for equivalent and non-equivalent RE element compositions. Thus, the configuration of RE elements influences the superconducting properties of REOBiS$_2$ single crystals, alluding to a method of modulating transition temperatures.

Single-crystal whiskers of REBa2Cu3Ox (RE-123, RE: rare earth element) cuprate superconductors were successfully grown using Te-doped precursors utilizing the concept of high-entropy-alloys (HEAs) at the RE site. The obtained whiskers were 0.5-1.0 mm length with approximately 10 um thickness. The width of the flat surface, which corresponds to the ab-plane, was 10-50 um. The RE site of the grown whiskers could be easily substituted by large ionic radius RE elements (Gd, Dy, and Ho). Substitution with small ionic radius RE elements (Tm, Yb, and Lu) resulted in the opposite trend. The superconducting transition temperature and superconducting anisotropy of the grown RE-123 whiskers were 89-93 K and 6-10, respectively. The mixed entropy at the RE site in the RE-123 whiskers did not affect the superconducting transition temperature and superconducting anisotropy., Comment: 27 pages, 8 figures, 2 tables

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the internet. The phonopy and phono3py codes are widely used open source phonon calculation codes. This review describes a collection of computational methods and techniques as implemented in these codes and shows their implementation strategies as a whole, aiming to be useful for the community. Some of the techniques presented here are not limited to phonon calculations and may therefore be useful in other area of condensed matter physics.

A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been developed, their extension to magnetic space groups (MSGs) remains limited. In this paper, algorithms for determining magnetic symmetry operations of magnetic crystal structures, identifying magnetic space-group types of given MSGs, searching for transformations to a BNS setting, and symmetrizing the magnetic crystal structures using the MSGs are presented. The determination of magnetic symmetry operations is numerically stable and is implemented with minimal modifications from the existing crystal symmetry search. Magnetic space-group types and transformations to the BNS setting are identified by a two-step approach combining space-group type identification and the use of affine normalizers. Point coordinates and magnetic moments of the magnetic crystal structures are symmetrized by projection operators for the MSGs. An implementation is distributed with a permissive free software license in spglib v2.0.2: https://github.com/spglib/spglib.

Single crystals of Ce-doped (La,Pr)OBiS2 superconductors, multinary rare-earth elements substituted ROBiS2, were successfully grown. The grown crystals typically had a size of 1-2 mm and a plate-like shape with a well-developed c-plane. The c-axis lattice constants of the obtained (La,Ce,Pr)OBiS2 single crystals were approximately 13.6-13.7 A, and the superconducting transition temperature was 1.23-2.18 K. Valence fluctuations of Ce and Pr were detected through X-ray absorption spectroscopy analysis. In contrast to (Ce,Pr)OBiS2 and (La,Ce)OBiS2, the superconducting transition temperature of (La,Ce,Pr)OBiS2 increased with increasing concentrations of the tetravalent state at the R-site.

Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic X-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculation with the stochastic self-consistent harmonic approximation. Spectral shapes of the IXS measurements and calculated spectral functions agreed well. We analyzed the calculated spectral functions that provide higher resolutions of the spectra than the IXS measurements. Due to strong anharmonicity, the spectral functions of these phonon branches have several peaks and the LO modes along $\Gamma$--L paths are disconnected.

The advanced data structure of the zero-suppressed binary decision diagram (ZDD) enables us to efficiently enumerate nonequivalent substitutional structures. Not only can the ZDD store a vast number of structures in a compressed manner, but also can a set of structures satisfying given constraints be extracted from the ZDD efficiently. Here, we present a ZDD-based efficient algorithm for exhaustively searching for special quasirandom structures (SQSs) that mimic the perfectly random substitutional structure. We demonstrate that the current approach can extract only a tiny number of SQSs from a ZDD composed of many substitutional structures (>$10^{12}$). As a result, we find SQSs that are optimized better than those proposed in the literature. A series of SQSs should be helpful for estimating the properties of substitutional solid solutions. Furthermore, the present ZDD-based algorithm should be useful for applying the ZDD to the other structure enumeration problems.

Sm(O,F)BiS2 superconducting single crystals with various nominal F contents have been grown using KI-KCl flux. The solid solution limit of F at the O-site in Sm(O,F)BiS2 single crystals was approximately less than 20 at%. F concentrations of Sm(O,F)BiS2 single crystals were hardly controlled by nominal F contents. It suggests the existence of intrinsic stable phase. Superconductivity was shown at around 5 K. Superconducting transition temperature with zero resistivity were increased with increasing nominal F contents within less than 70 at% in O-site, despite similar F concentration and c-axis lattice constants.

NbBiCh$_3$ (Ch = S, Se) misfit-layered superconducting single crystals were successfully grown using a CsCl/KCl flux for the first time. The obtained crystals had a well-developed habit parallel to the c-plane with a typical width of 1-2 mm and thickness of 10-40 um. The superconducting transition temperatures with zero resistivity of NbBiS$_3$ single crystals obtained from the nominal composition of Nb0.9Bi1.2S3 was 0.31 K, and that value of the NbBiSe$_3$ single crystals grown from the stoichiometry composition (NbBiSe$_3$) was 2.3 K. Sharp decreases in electric resistivity and magnetic susceptibility at approximately 3 K suggested a possible superconducting transition temperature of NbBiSe$_3$. The normal-state anisotropy values of grown NbBiS$_3$ and NbBiSe$_3$ single crystals were 2.2-2.4 and 1.5-1.6, respectively., Comment: 4 figures + 3 figures (Supplementary Materials)

Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculation. In this study, we apply machine learning potentials in a recently constructed repository to the prediction of the grain boundary energy in face-centered-cubic elemental metals, i.e., Ag, Al, Au, Cu, Pd, and Pt. The systematic application of machine learning potentials shows that they enable us to predict grain boundary structures and their energies accurately. The grain boundary energies predicted by the MLPs are in agreement with those calculated by DFT, although no grain boundary structures were included in training datasets of the present MLPs.

We investigated phonon behavior of hexagonal close packed titanium under homogeneous shear deformation corresponding to the $\{10\bar{1}2\}$ twinning mode using first-principles calculation and phonon calculation. By this deformation, we found that a phonon mode located at a point on Brillouin zone boundary is drastically soften increasing the shear and finally it triggers a spontaneous structural transition by breaking the crystal symmetry toward twin from parent.

A derivative structure is a nonequivalent substitutional atomic configuration derived from a given primitive cell. The enumeration of derivative structures plays an essential role in searching for the ground states in multicomponent systems. However, it is computationally hard to enumerate derivative structures if the number of derivative structures of a target system becomes huge. In the present study, we introduce a novel compact data structure of the zero-suppressed binary decision diagram (ZDD) to enumerate derivative structures much more efficiently. The present study shows its simple applications to the enumeration of structures derived from the face-centered cubic and hexagonal close-packed lattices in binary, ternary, and quaternary systems. The present ZDD-based procedure should significantly contribute not only to various computational approaches based on the derivative structures but also to a wide range of combinatorial issues in physics and materials science.

Superconducting Sm(O,F)BiS2 single crystals were successfully grown using KI-KCl flux. The obtained single crystals were flat-shaped and their size was 500um. The structure and composition of the obtained single crystals were obtained using X-ray diffraction and X-ray spectroscopy. The lattice constants of the obtained Sm(O,F)BiS2 single crystals were evaluated to be a = 3.9672(4) A and c = 13.417(6) A, while their F/(O + F) molar ratio was approximately 0.17. The superconducting transition temperature of the obtained Sm(O,F)BiS2 single crystals was 4.8 K. This was different from the reported Sm(O,F)BiS2 with no superconducting transition above 2 K. The superconducting anisotropies of the upper critical field and effective mass model of the obtained Sm(O,F)BiS2 single crystals were estimated to be approximately 26 and 10, respectively., Comment: 22 pages, 7 figures

(La,Ce)OBiS2 single crystals are successfully grown using CsCl flux. The obtained single crystals have a plate-like shape with a size of 0.5-2.0 mm and a well-developed ab-plane. The thickness of the crystals increases with a decrease in the Ce content. The (La,Ce)OBiS2 single crystals exhibit superconducting properties. Moreover, the superconducting transition temperature increases with an increase in the Ce content. The obtained (La,Ce)OBiS2 single crystals exhibit a tetragonal structure and the valence state of Ce in the crystals is determined to be mixed with Ce3+ and Ce4+ based on X-ray absorption fine structure spectroscopy., Comment: 12 pages, 6 figures

With the examples of the C $K$-edge in graphite and the B $K$-edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in 2D layered materials. Theoretical XANES spectra are obtained by solving the Bethe-Salpeter equation of many-body perturbation theory, including excitonic effects through the correlated motion of core-hole and excited electron. We show that accounting for zero-point motion is important for the interpretation and understanding of the measured X-ray absorption fine structure in both materials, in particular for describing the $\sigma^*$-peak structure., Comment: & pages, 4 figures

PrOBiS2 single crystals were successfully grown using a KCl flux. The obtained crystals had a plate-like shape with a typical size of 0.5-1.0 mm and well-developed ab-plane. The Pr valence of the grown crystals, as determined by an X-ray absorption fine structure spectroscopy analysis, was almost trivalent. The PrOBiS2 single crystals did not exhibit superconductivity down to 0.25 K. The transport properties under high pressures up to 50 GPa ensured semiconducting behavior for 2-300 K using a diamond anvil cell., Comment: 19 pages, 5 figures

Many rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomic potential (MLIP) is one of the applications of rotational invariants, which provides the relationship between the energy and the crystal structure. Since the MLIP requires the highest accuracy among machine learning estimations of the structure-property relationship, the enumeration of rotational invariants is useful for constructing MLIPs with the desired accuracy. In this study, we introduce high-order linearly independent rotational invariants up to the sixth order based on spherical harmonics and apply them to linearized MLIPs for elemental aluminum. A set of rotational invariants is derived by the general process of reducing the Kronecker products of irreducible representations (Irreps) for the SO(3) group using a group-theoretical projector method. A high predictive power for a wide range of structures is accomplished by using high-order invariants with low-order invariants equivalent to pair and angular structural features., Comment: 15 pages, 4 figures

Ce(O,F)Sb(S,Se)2 single crystals were successfully grown using a CsCl/KCl flux method. The obtained crystals have a plate-like shape with the typical size of 1-2 mm and well-developed ab-plane, which enables X-ray single crystal structural analysis. The Ce(O,F)Sb(S,Se)2 crystallizes in a monoclinic space group, P21/m, with lattice parameters of a = 4.121(7) A, b = 4.109(7) A, c = 13.233(15) A, beta = 97.94(7) deg. It is composed of alternate stacking of Ce-(O,F) and Sb-SSe layers, and the Sb-SSe layer includes selective occupation of Se atoms in its in-plane site. The valence state of Ce is estimated to be Ce3+ by X-ray absorption fine spectroscopy analysis. The single crystals show an insulating behavior, and a magnetic ordering around 6 K., Comment: 27 pages, 7 figures, 3 Tables

Transport properties of Ce$_{0.85}$F0.15SbS$_{2}$ and undoped CeOSbS$_{2}$ under high pressure were investigated experimentally and theoretically. Electrical resistivity measurements of the Ce$_{0.85}$F0.15SbS$_{2}$ single crystals were performed under various high pressures using a diamond anvil cell with boron-doped diamond electrodes. The samples showed the insulator to metal transition by applying high pressure up to 30-40 GPa. On the other hand, the undoped CeOSbS$_{2}$ showed almost same transport property with the F-doped sample under high pressure. The valence state analysis using X-ray photoelectron spectroscopy revealed a simple valence state of Ce3+ in Ce$_{0.85}$F0.15SbS$_{2}$ and mixed valence state between Ce3+ and Ce4+ in undoped CeOSbS$_{2}$. The valence fluctuation in Ce carried out the comparable transport nature in the both samples. A band calculation suggests that the undoped CeOSbS$_{2}$ could be metallic under high pressure of 30 GPa in accordance with the experimental results. A superior thermoelectric property of power factor in CeOSbS$_{2}$ was estimated under high pressure around 20 GPa in comparison with that of ambient pressure.

Recently, we reported the observation of superconductivity at ~0.5 K in a La2O2M4S6-type (M: metal) layered oxychalcogenide La2O2Bi3AgS6, which is a layered compound related to the BiS2-based superconductor system but possesses a thicker Bi3AgS6-type conducting layer. In this study, we have developed the La2O2Bi3AgS6-type materials by element substitutions to increase the transition temperature (Tc) and to induce bulk nature of superconductivity. A resistivity anomaly observed at 180 K in La2O2Bi3AgS6 was systematically suppressed by Sn substitution for the Ag site. By the Sn substitution, Tc increased, and the shielding volume fraction estimated from magnetization measurements also increased. The highest Tc (= 2.3 K) and the highest shielding volume fraction (~20%) was observed for La2O2Bi3Ag0.6Sn0.4S6. The superconducting properties were further improved by Se substitutions for the S site. By the combinational substitutions of Sn and Se, bulk-superconducting phase of La2O2Bi3Ag0.6Sn0.4S5.7Se0.3 with a Tc of 3.0 K (Tconset = 3.6 K) was obtained., Comment: 18 Pages, 8 figures. The title has been changed from "Sn substitution effect on the superconductivity of layered oxychalcogenide La2O2Bi3Ag1-xSnxS6". Two authors have been added

A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify space group types tolerating a certain amount of distortion in the crystal structures. The source code is distributed under the 3-Clause BSD License, a permissive open-source software license. This paper focuses on the algorithm for identifying the space group symmetry of the crystal structures.

Lattice thermal conductivities of two SiO$_2$ polymorphs, i.e., $\alpha$-quartz (low) and $\alpha$-cristobalite (low), were studied using first-principles anharmonic phonon calculation and linearized phonon Boltzmann transport equation. Although $\alpha$-quartz and $\alpha$-cristobalite have similar phonon densities of states, phonon frequency dependencies of phonon group velocities and lifetimes are dissimilar, which results in largely different anisotropies of the lattice thermal conductivities. For $\alpha$-quartz and $\alpha$-cristobalite, distributions of the phonon lifetimes effective to determine the lattice thermal conductivities are well described by energy and momentum conservations of three phonon scatterings weighted by phonon occupation numbers and one parameter that represents the phonon-phonon interaction strengths.

We present the first experimental evidence for metallicity, superconductivity (SC) and the co-existence of charge density waves (CDW) in the quasi-one-dimensional material HfTe3. The existence of such phenomena is a typical characteristic of the transition metal chalcogenides however, without the application of hydrostatic pressure/chemical doping, it is rare for a material to exhibit the co-existence of both states. Materials such as HfTe3 can therefore provide us with a unique insight into the relationship between these multiple ordered states. By improving on the original synthesis conditions, we have successfully synthesised single phase HfTe3 and confirmed the resultant structure by performing Rietveld refinement. Using low temperature resistivity measurements, we provide the first experimental evidence of SC at ~1.4 K as well as a resistive anomaly indicative of a CDW formation at ~82 K. By the application of hydrostatic-pressure, the resistivity anomaly shifts to higher temperature. The results show that HfTe3 is a promising new material to help study the relationship between SC and CDW., Comment: 9 pages, 4 figures, includes supplementary information

Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A powerful machine-learning strategy is mandatory to discover new inorganic compounds from all chemical combinations. Herein we propose a descriptor-based recommender-system approach to estimate the relevance of chemical compositions where stable crystals can be formed [i.e., chemically relevant compositions (CRCs)]. As well as data-driven compositional similarity used in the literature, the use of compositional descriptors as a prior knowledge can accelerate the discovery of new compounds. We validate our recommender systems in two ways. Firstly, one database is used to construct a model, while another is used for the validation. Secondly, we estimate the phase stability for compounds at expected CRCs using density functional theory calculations., Comment: 8 pages, 7 figures

Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and angular-dependent MLIPs for 31 elemental metals. Using all of the optimal MLIPs for 31 elemental metals, we show the robustness of the linearized frameworks, the general trend of the predictive power of MLIPs and the limitation of pairwise MLIPs. As a result, we obtain accurate MLIPs for all 31 elements using the same linearized framework. This indicates that the use of numerous descriptors is the most important practical feature for constructing MLIPs with high accuracy. An accurate MLIP can be constructed using only pairwise descriptors for most non-transition metals, whereas it is very important to consider angular-dependent descriptors when expressing interatomic interactions of transition metals., Comment: 18 pages, 14 figures

Chemically relevant compositions (CRCs) and atomic arrangements of inorganic compounds have been collected as inorganic crystal structure databases. Machine-learning is a unique approach to search for currently unknown CRCs from vast candidates. Herein we propose matrix- and tensor-based recommender system approaches to predict currently unknown CRCs from database entries of CRCs. Firstly, the performance of the recommender system approaches to discover currently unknown CRCs is examined. A Tucker decomposition recommender system shows the best discovery rate of CRCs as the majority of the top 100 recommended ternary and quaternary compositions correspond to CRCs. Secondly, systematic density functional theory (DFT) calculations are performed to investigate the phase stability of the recommended currently unknown CRCs. The phase stability of the 27 compositions reveals that 23 currently unknown compounds are stable. These results indicate that the recommender system has great potential to accelerate the discovery of new compounds., Comment: 9 pages, 9 figures

Descriptors, which are representations of compounds, play an essential role in machine learning of materials data. Although many representations of elements and structures of compounds are known, these representations are difficult to use as descriptors in their unchanged forms. This chapter shows how compounds in a dataset can be represented as descriptors and applied to machine-learning models for materials datasets., Comment: 12 pages, 10 figures

We have developed a computational code, DynaPhoPy, that allow us to extract the microscopic anharmonic phonon properties from molecular dynamics (MD) simulations using the normal-mode-decomposition technique as presented by Sun et al. [T. Sun, D. Zhang, R. Wentzcovitch, 2014]. Using this code we calculated the quasiparticle phonon frequencies and linewidths of crystalline silicon at different temperatures using both of first-principles and the Tersoff empirical potential approaches. In this work we show the dependence of these properties on the temperature using both approaches and compare them with reported experimental data obtained by Raman spectroscopy [M. Balkanski, R. Wallis, E. Haro, 1983 and R. Tsu, J. G. Hernandez, 1982]., Comment: 14 pages, 12 figures

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of MLIPs, although MLIPs have been considered to be simply an accurate black-box description of atomic energy. We also construct the most accurate MLIP of the elemental Ti ever reported using a linearized MLIP framework and many angular-dependent descriptors, which also corresponds to a generalization of the modified embedded atom method (MEAM) potential.

"F-free" CeOBiS$_2$ single crystals have successfully grown, thoroughly eliminating a concern about F-contamination by using a high-purity CsCl flux. The obtained crystals have a plate-like shape with a size of 1.0-3.0 mm in the well-developed plane. Single crystal X-ray structural analysis clearly revealed that the CeOBiS$_2$ crystallizes with a space group $P4/nmm$ (with lattice parameters of $a$ = 4.0189(6) {\AA}, $c$ = 13.573(2) {\AA}). The bond valence sum estimation and X-ray photoelectron spectroscopy analysis showed that the chemical state of Ce was in the mixed valence of Ce$^{3+}$ and Ce$^{4+}$. The single crystals show superconductivity with zero resistivity at $\sim$1.3 K. This is the first conclusive evidence of superconductivity driven by Ce valence fluctuation in surely non-doped CeOBiS$_2$. The superconducting transition temperature was enhanced up to $\sim$3.8 K by applying hydrostatic pressure., Comment: 27 pages, 8 figures, J. Alloys and Compd. (2017)

Cd-doped La(O,F)BiS2 single crystals were grown using a CsCl/KCl flux. The grown crystals have a plate-like shape with ~1-2 mm square size in a well-developed ab-plane. The Cd doping in the crystals was successfully characterized by single crystal X-ray diffraction and electron probe microanalysis techniques. The superconductivity of La(O,F)BiS2 was gradually suppressed with Cd doping. The superconducting transition temperature with zero resistivity of La(O0.54F0.46)(Bi0.92Cd0.08)S2 was 2.3 K. The Cd doping does not change the superconducting anisotropy so much, albeit the considerable suppression of Tc., Comment: In Press, Solid State Communications 2017

Conventional Rashba spin polarization is caused by the combination of strong spin-orbit interaction (SOI) and spatial inversion asymmetry. However, Rashba- and Dresselhaus-type spin-split states are predicted in LaOBiS$_2$ system by recent theory even though the crystal structure is centrosymmetric, which stem from the local inversion asymmetry of active BiS$_2$ layer. By performing high-resolution spin- and angle-resolved photoemission spectroscopy, we have investigated the electronic band structure and spin texture of superconductor LaO$_{0.55}$F$_{0.45}$BiS$_2$. Our studies present direct spectroscopic evidence for the local spin polarization in the vicinity of X point of both valence band and conduction band. Especially the coexistence of Rashba-like and Dresselhaus-like spin textures has been observed in the conduction band for the first time. The finding is of key importance for fabrication of proposed dual-gated spin-field effect transistor (SFET). Moreover, the spin-split band leads to a spin-momentum locking Fermi surface from which novel superconductivity emerges. Our demonstration not only expands the scope of spintronic materials but also enhances the understanding of SOI related superconductivity., Comment: 12 pages, 6 figures

Thermoelectric energy conversion - the exploitation of the Seebeck effect to convert waste heat into electricity - has attracted an increasing amount of research attention for energy harvesting technology. Niobium-doped strontium titanate (SrTi1-xNbxO3) is one of the most promising thermoelectric material candidates, particularly as it poses a much lesser environmental risk in comparison to materials based on heavy metal elements. Two-dimensional electron confinement, e.g. through the formation of superlattices or two-dimensional electron gases, is recognized as an effective strategy to improve the thermoelectric performance of SrTi1-xNbxO3. Although electron confinement is closely related to the electronic structure, the fundamental electronic phase behavior of the SrTi1-xNbxO3 solid solution system has yet to be comprehensively investigated. Here, we present a thermoelectric phase diagram for the SrTi1-xNbxO3 (0.05 =< x =< 1) solid solution system, which we derived from the characterization of epitaxial films. We observed two thermoelectric phase boundaries in the system, which originate from the step-like decrease in carrier effective mass at x ~ 0.3, and from a local minimum in carrier relaxation time at x ~ 0.5. The origins of these phase boundaries are considered to be related to isovalent/heterovalent B-site substitution: parabolic Ti 3d orbitals dominate electron conduction for compositions with x < 0.3, whereas the Nb 4d orbital dominates when x > 0.3. At x ~ 0.5, a tetragonal distortion of the lattice, in which the B-site is composed of Ti4+ and Nb4+ ions, leads to the formation of tail-like impurity bands, which maximizes the electron scattering. These results provide a foundation for further research into improving the thermoelectric performance of SrTi1-xNbxO3., Comment: 20 pages, 6 figures

We investigate the superconducting-gap anisotropy in one of the recently discovered BiS$_2$-based superconductors, NdO$_{0.71}$F$_{0.29}$BiS$_2$ ($T_c$ $\sim$ 5 K), using laser-based angle-resolved photoemission spectroscopy. Whereas the previously discovered high-$T_c$ superconductors such as copper oxides and iron-based superconductors, which are believed to have unconventional superconducting mechanisms, have $3d$ electrons in their conduction bands, the conduction band of BiS$_2$-based superconductors mainly consists of Bi 6$p$ electrons, and hence the conventional superconducting mechanism might be expected. Contrary to this expectation, we observe a strongly anisotropic superconducting gap. This result strongly suggests that the pairing mechanism for NdO$_{0.71}$F$_{0.29}$BiS$_2$ is unconventional one and we attribute the observed anisotropy to competitive or cooperative multiple paring interactions.