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To advance the development of materials through data-driven scientific methods, appropriate methods for building machine learning (ML)-ready feature tables from measured and computed data must be established. In materials development, X-ray diffraction (XRD) is an effective technique for analysing crystal structures and other microstructural features that have information that can explain material properties. Therefore, the fully automated extraction of peak features from XRD data without the bias of an analyst is a significant challenge. This study aimed to establish an efficient and robust approach for constructing peak feature tables that follow ML standards (ML-ready) from XRD data. We challenge peak feature extraction in the situation where only the peak function profile is known a priori, without knowledge of the measurement material or crystal structure factor. We utilized Bayesian estimation to extract peak features from XRD data and subsequently performed Bayesian regression analysis with feature selection to predict the material property. The proposed method focused only on the tops of peaks within localized regions of interest (ROIs) and extracted peak features quickly and accurately. This process facilitated the rapid extracting of major peak features from the XRD data and the construction of an ML-ready feature table. We then applied Bayesian linear regression to the maximum energy product $(BH)_{max}$, using the extracted peak features as the explanatory variable. The outcomes yielded reasonable and robust regression results. Thus, the findings of this study indicated that \textit{004} peak height and area were important features for predicting $(BH)_{max}$.

We provide bulk transport evidence for twin-boundary pinning of vortices in FeSe. We measure interlayer resistance in FeSe in magnetic fields and find that, as the field is rotated in the $ab$ plane, the flux-flow resistivity is suppressed when the field direction is parallel to twinning planes. The width of the associated dip in the resistance vs in-plane field direction curve varies as $T^{1/2}B^{-3/4}$, consistent with the creation of kinked vortices near the parallel field geometry., Comment: 5 pages, 6 figures

Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed when the crystalline sample was irradiated with electromagnetic waves such as X-rays. Conventional analysis necessitates experienced and knowledgeable researchers to shorten the list from many candidate crystalline phase structures. However, the Conventional diffraction pattern analysis is highly analyst-dependent and not objective. Additionally, there is no established method for discussing the confidence intervals of the analysis results. Thus, this study aimed to establish a method for automatically inferring crystalline phase structures from diffraction patterns using Bayesian inference. Our method successfully identified true crystalline phase structures with a high probability from 50 candidate crystalline phase structures. Further, the mixing ratios of selected crystalline phase structures were estimated with a high degree of accuracy. This study provided reasonable results for well-crystallized samples that clearly identified the crystalline phase structures.

Both cuprates and iron-based superconductors demonstrate nematicity, defined as the spontaneous breaking of rotational symmetry in electron systems. The nematic state can play a role in the high-transition-temperature superconductivity of these compounds. However, the microscopic mechanism responsible for the transport anisotropy in iron-based compounds remains debatable. Here, we investigate the electronic anisotropy of CaFeAsF by measuring its interlayer resistivity under magnetic fields with varying field directions. Counterintuitively, the interlayer resistivity was larger in the longitudinal configuration ($B \parallel I \parallel c$) than in the transverse one ($B \perp I \parallel c$). The interlayer resistivity exhibited a so-called coherence peak under in-plane fields and was highly anisotropic with respect to the in-plane field direction. At $T$ = 4 K and $B$ = 14 T, the magnetoresistance $\Delta\rho/\rho_0$ was seven times larger in the $B \parallel b_o$ than in the $B \parallel a_o$ configuration. Our theoretical calculations of the conductivity based on the first-principles electronic band structure qualitatively reproduced the above observations but underestimated the magnitudes of the observed features. The proposed methodology can be a powerful tool for probing the nematic electronic state in various materials., Comment: 25 pages, 5 figures

We report on the structural, magnetic, and electronic properties of two new double-perovskites synthesized under high pressure; Pb2CaOsO6 and Pb2ZnOsO6. Upon cooling below 80 K, Pb2CaOsO6 simultaneously undergoes a metal--insulator transition and develops antiferromagnetic order. Pb2ZnOsO6, on the other hand, remains a paramagnetic metal down to 2 K. The key difference between the two compounds lies in their crystal structure. The Os atoms in Pb2ZnOsO6 are arranged on an approximately face-centred cubic lattice with strong antiferromagnetic nearest-neighbor exchange couplings. The geometrical frustration inherent to this lattice prevents magnetic order from forming down to the lowest temperatures. In contrast, the unit cell of Pb2CaOsO6 is heavily distorted up to at least 500 K, including antiferroelectric-like displacements of the Pb and O atoms despite metallic conductivity above 80 K. This distortion relieves the magnetic frustration, facilitating magnetic order which in turn drives the metal--insulator transition. Our results suggest that the phase transition in Pb2CaOsO6 is spin-driven, and could be a rare example of a Slater transition., Comment: 14 pages, 9 figures. Accepted as a regular article in Phys. Rev. B

We report resistance and elastoresistance measurements on (Ba$_{0.5}$K$_{0.5}$)Fe$_2$As$_2$, CaKFe$_4$As$_4$, and KCa$_2$Fe$_4$As$_4$F$_2$. The Fe-site symmetry is $D_{2d}$ in the first compound but $C_{2v}$ in the latter two, which lifts the degeneracy of the Fe $d_{xz}$ and $d_{yz}$ orbitals. The temperature dependence of the resistance and elastoresistance is similar between the three compounds. Especially, the [110] elastoresistance is enhanced with decreasing temperature irrespective of the Fe-site symmetry. This appears to be in conflict with recent Raman scattering studies on CaKFe$_4$As$_4$, which suggest the absence of nematic fluctuations. We consider possible ways of reconciliation and suggest that the present result is important in elucidating the origin of in-plane resistivity anisotropy in iron-based superconductors., Comment: 8 pages, 5 figures, 1 table

Room-temperature ferrimagnetism was discovered for the anti-site-disordered perovskite Ca2MnOsO6 with Tc = 305 K. Ca2MnOsO6 crystallizes into an orthorhombic structure with a space group of Pnma, in which Mn and Os share the oxygen-coordinated-octahedral site at an equal ratio without a noticeable ordered arrangement. The material is electrically semiconducting with variable-range-hopping behavior. X-ray absorption spectroscopy confirmed the trivalent state of the Mn and the pentavalent state of the Os. X-ray magnetic circular dichroism spectroscopy reveals that the Mn and Os magnetic moments are aligned antiferromagnetically, thereby classifying the material as a ferrimagnet which is in accordance with band structure calculations. It is intriguing that the magnetic signal of the Os is very weak, and that the observed total magnetic moment is primarily due to the Mn. The Tc = 305 K is the second highest in the material category of so-called disordered ferromagnets such as CaRu1-xMnxO3, SrRu1-xCrxO3, and CaIr1-xMnxO3, and hence, may support the development of spintronic oxides with relaxed requirements concerning the anti-site disorder of the magnetic ions.

Polycrystalline Sr$_3$OsO$_6$, which is an ordered double-perovskite insulator, is synthesized via solid-state reaction under high-temperature and high-pressure conditions of 1200 $^\circ$C and 6 GPa. The synthesis enables us to conduct a comparative study of the bulk form of Sr$_3$OsO$_6$ toward revealing the driving mechanism of 1000 K ferromagnetism, which has recently been discovered for epitaxially grown Sr$_3$OsO$_6$ films. Unlike the film, the bulk is dominated by antiferromagnetism rather than ferromagnetism. Therefore, robust ferromagnetic order appears only when Sr$_3$OsO$_6$ is under the influence of interfaces. A specific heat capacity of 39.6(9) 10$^{-3}$ J mol$^{-1}$ K$^{-2}$ is found at low temperatures ($<$17 K). This value is remarkably high, suggesting the presence of possible fermionic-like excitations at the magnetic ground state. Although the bulk and film forms of Sr$_3$OsO$_6$ share the same lattice basis and electrically insulating state, the magnetism is entirely different between them.

We present the topology of spin-split Fermi surface of CaAgAs as determined by de Haas-van Alphen (dHvA) effect measurements combined with ab initio calculations. We have determined the torus-shaped nodal-line Fermi surface from the dHvA oscillations of $\beta$ and $\gamma$ orbits. The former orbit encircles the nodal-line, while the latter does not. Nevertheless, a nontrivial Berry phase is found for both orbits. The nontrivial phase of $\beta$ arises from the orbital characters, which can be expressed as a pseudospin rotating around the nodal-line. On the other hand, the phase of $\gamma$ is attributed to the vortex of real spin texture induced by an antisymmetric spin-orbit interaction. Our result demonstrates that both the real- and pseudo-spin textures are indispensable in interpreting the electronic topology in noncentrosymmetric nodal-line semimetals., Comment: 11 pages, 7 figures

We perform de Haas-van Alphen measurements and quasiparticle self-consistent \textit{GW} (QS\textit{GW}) calculations on FeS. The calculated Fermi surface (FS) consists of two hole and two electron cylinders. We observe all the eight predicted FS cross sections experimentally. With momentum-independent band-energy adjustments of less than 0.1 eV, the maximum deviation between the calculated and observed cross sections is less than 0.2\% of the Brillouin zone area for $B \parallel c$. The carrier density is $\sim$0.5 carriers/Fe. The mass enhancements are nearly uniform across the FS cylinders and moderate, $\sim$2. The absence of a third hole cylinder with $d_{xy}$ character is favorable for the formation of a nodal superconducting gap., Comment: 7 pages, 3 figures

The ferromagnetic semiconductor Ba2NiOsO6 (Tmag ~100 K) was synthesized at 6 GPa and 1500 {\deg}C. It crystallizes into a double perovskite structure [Fm-3m; a = 8.0428(1) {\AA}], where the Ni2+ and Os6+ ions are perfectly ordered at the perovskite B-site. We show that the spin-orbit coupling of Os6+ plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a >21 kOe magnetic field at 5 K. The ferromagnetic gapped state is fundamentally different from that of known dilute magnetic semiconductors such as (Ga,Mn)As and (Cd,Mn)Te (Tmag < 180 K), the spin-gapless semiconductor Mn2CoAl (Tmag ~720 K), and the ferromagnetic insulators EuO (Tmag ~70 K) and Bi3Cr3O11 (Tmag ~220 K). It is also qualitatively different from known ferrimagnetic insulator/semiconductors, which are characterized by an antiparallel spin arrangement. Our finding of the ferromagnetic semiconductivity of Ba2NiOsO6 should increase interest in the platinum group oxides, because this new class of materials should be useful in the development of spintronic, quantum magnetic, and related devices.

Dimensionality plays an essential role in determining the anomalous non-Fermi liquid properties in heavy fermion systems. So far most heavy fermion compounds are quasi-two-dimensional or three-dimensional. Here we report the synthesis and systematic investigations of the single crystals of the quasi-one-dimensional Kondo lattice CeCo$_2$Ga$_8$. Resistivity measurements at ambient pressure reveal the onset of coherence at $T^*\approx 20\,$K and non-Fermi liquid behavior with linear temperature dependence over a decade in temperature from 2 K to 0.1 K. The specific heat increases logarithmically with lowering temperature between 10 K and 2 K and reaches 800 mJ/mol K$^2$ at 1 K, suggesting that CeCo$_2$Ga$_8$ is a heavy fermion compound in the close vicinity of a quantum critical point. Resistivity measurements under pressure further confirm the non-Fermi liquid behavior in a large temperature-pressure range. The magnetic susceptibility is found to follow the typical behavior for a one-dimensional (1D) spin chain from 300 K down to $T^*$, and first-principles calculations predict flat Fermi surfaces for the itinerant $f$-electron bands. These suggest that CeCo$_2$Ga$_8$ is a rare example of the quasi-1D Kondo lattice, but its non-Fermi liquid behaviors resemble those of the quasi-two-dimensional YbRh$_2$Si$_2$ family. The study of the quasi-one-dimensional CeCo$_2$Ga$_8$ family may therefore help us to understand the role of dimensionality on heavy fermion physics and quantum criticality., Comment: 11 pages, 7 figures, 2 tables

We investigated the crystal and magnetic structures of the spin-1/2 frustrated antiferromagnet Cu3Mo2O9 in which the spin system consists of antiferromagnetic chains and dimers. The space group at room temperature has been reported to be orthorhombic Pnma (No. 62). We infer that the space group above TN = 7.9 K is monoclinic P2_1/m (No. 11) from the observation of reflections forbidden in Pnma in x-ray powder diffraction experiments at room temperature. We determined the magnetic structure of Cu3Mo2O9 in neutron powder diffraction experiments. Magnetic moments on dimer sites lie in the ac planes. The magnitudes are 0.50 - 0.74 mu_B. Moments on chain sites may exist but the magnitudes are very small. The magnetic structure indicates that a partial disordered state is realized. We consider the origin of the magnetic structure, weak ferromagnetism, and electric polarization., Comment: 8 pages, 5 figures, 2 tables

We report comprehensive studies of the crystallographic,magnetic, and thermal properties of a spinel-type magnetically frustrated compound, CoAl2O4, and a magnetically diluted system,Co1-xZnxAl2O4. These studies revealed the effects of dilution and disorder when the tetrahedral magnetic Co ion was replaced by the nonmagnetic Zn ion. Low-temperature anomalies were observed in magnetic susceptibility at x < 0.6. A multicritical point was apparent at T = 3.4 K and x = 0.12, where the antiferromagnetic, spin glass-like, and paramagnetic phases met. At that point, the quenched ferromagnetic component induced by a magnetic field during cooling was sharply enhanced and was observable below x = 0.6. Around x = 0.6, magnetic susceptibility and specific heat were described by temperature power laws, chi ~ C/T ~ T-d, in accord with the site percolation threshold of the diamond lattice. This behavior is reminiscent of a quantum critical singularity. We propose an x-temperature phase diagram in the range 0 < x < 1 for Co1-xZnxAl2O4. The transition temperature of CoAl2O4 determined from magnetic susceptibility measured under hydrostatic pressure increased with increasing pressure., Comment: 30 pages, 12 figures

Single crystals of K$_x$Fe$_{2-y}$Se$_2$ are prepared by quenching at various temperatures. The crystals obtained at higher quenching temperatures have a surface morphology with mesh-like texture. They show a sharp superconducting transition at $T_\rm{c}$ ~32 K with a large shielding volume fraction. On the other hand, the crystals prepared without quenching show an onset superconducting transition at ~44 K and a zero resistivity around ~33 K, and they possess island-like regions on the surface with a larger amount of Fe incorporation. In-situ high-temperature single crystal X-ray diffraction measurements tell us the Fe-vacancy ordered phase is generated at a temperature region around 270 {\deg}C via iron diffusion. The creation of this Fe-vacancy ordered phase may become a driving force of the growth of the higher $T_\rm{c}$ phase. The superconductivity at ~44 K is attributed to a metallic phase with no Fe-vacancy., Comment: 14 pages, 6 figures

Single crystals of La(O,F)BiSSe were successfully grown by a CsCl flux method. Single crystal X-ray structural analysis revealed that the crystal structure is isostructural with BiS$_2$- or BiSe$_2$-based compounds with space group $P4/nmm$ (lattice parameters $a$ = 4.1110(2) {\AA}, $c$ = 13.6010(7) {\AA}). However, the S atoms are selectively occupied at the apical site of the Bi-SSe pyramids in the superconducting layer. The single crystals show a superconducting transition at 4.2 K in the magnetic susceptibility and resistivity measurement. The superconducting anisotropic parameter is determined to be 34 from its upper critical magnetic field. The anisotropy is in the same range with that of other members of the La(O,F)BiCh$_2$ ($Ch$ = S, Se) family under ambient pressure., Comment: 17 pages + 2 pages for supplement, 6 figures

Single crystal of La(O,F)BiSe2 was successfully grown for the first time by the CsCl flux method. Single crystal X-ray structural analysis clearly showed that La(O,F)BiSe2 crystalizes with space group P4/nmm (lattice parameters a = 4.1408(2) {\AA}, c = 14.1096(6) {\AA}). The structure is composed of alternating BiSe2 and LaO layers. Magnetic susceptibility and resistivity measurements showed the superconducting transition at 3.6 K, which is higher than that of as-grown La(O,F)BiS2. The structural analysis implies that La(O,F)BiSe2 is potential superconductor having higher Tc under high pressure., Comment: 19 pages, 4 figures, 3 tables