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Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging because of the large number of candidates and the cost of fabricating and testing them. Using the two largest known data sets of experimental Curie temperatures, we develop machine-learning models to make rapid $T_\mathrm{C}$ predictions solely based on the chemical composition of a material. We train a random forest model and a $k$-NN one and predict on an initial dataset of over 2,500 materials and then validate the model on a new dataset containing over 3,000 entries. The accuracy is compared for multiple compounds' representations ("descriptors") and regression approaches. A random forest model provides the most accurate predictions and is not improved by dimensionality reduction or by using more complex descriptors based on atomic properties. A random forest model trained on a combination of both datasets shows that cobalt-rich and iron-rich materials have the highest Curie temperatures for all binary and ternary compounds. An analysis of the model reveals systematic error that causes the model to over-predict low-$T_\mathrm{C}$ materials and under-predict high-$T_\mathrm{C}$ materials. For exhaustive searches to find new high-$T_\mathrm{C}$ materials, analysis of the learning rate suggests either that much more data is needed or that more efficient descriptors are necessary., Comment: 9 pages, 11 figures, accepted to Applied Physics Letters, special issue "Accelerate Materials Discovery and Phenomena"

In recent times, transformer networks have achieved state-of-the-art performance in a wide range of natural language processing tasks. Here we present a workflow based on the fine-tuning of BERT models for different downstream tasks, which results in the automated extraction of structured information from unstructured natural language in scientific literature. Contrary to existing methods for the automated extraction of structured compound-property relations from similar sources, our workflow does not rely on the definition of intricate grammar rules. Hence, it can be adapted to a new task without requiring extensive implementation efforts and knowledge. We test our data-extraction workflow by automatically generating a database for Curie temperatures and one for band gaps. These are then compared with manually-curated datasets and with those obtained with a state-of-the-art rule-based method. Furthermore, in order to showcase the practical utility of the automatically extracted data in a material-design workflow, we employ them to construct machine-learning models to predict Curie temperatures and band gaps. In general we find that, although more noisy, automatically extracted datasets can grow fast in volume and that such volume partially compensates for the inaccuracy in downstream tasks., Comment: 19 pages, 11 figures

One-dimensional (1D) organic metal halide hybrids exhibit strongly anisotropic optical properties, highly efficient light emission, and large Stokes shift, holding promises for novel photodetection and lighting applications. However, the fundamental mechanisms governing their unique optical properties and in particular the impacts of surface effects are not understood. Here, we investigate 1D C4N2H14PbBr4 by polarization-dependent time-averaged and time-resolved photoluminescence (TRPL) spectroscopy, as a function of photoexcitation energy. Surprisingly, we find that the emission under photoexcitation polarized parallel to the 1D metal halide chains can be either stronger or weaker than that under perpendicular polarization, depending on the excitation energy. We attribute the excitation-energy-dependent anisotropic emission to fast surface recombination, supported by first-principles calculations of optical absorption in this material. The fast surface recombination is directly confirmed by TRPL measurements, when the excitation is polarized parallel to the chains. Our comprehensive studies provide a more complete picture for a deeper understanding of the optical anisotropy in 1D organic metal halide hybrids.

We report bulk magnetization measurements and spatially resolved measurements of magnetic domains in Co3Sn2S2 single crystals. The results indicate that a previously reported magnetic anomaly around 130 K is due to an anomalous domain wall depinning upon cooling. Our measurements also reveal a hysteresis between field-cooled-cooling (FCC) and field-cooled-warming (FCW) magnetization curves acquired under a constant magnetic field below 300 Oe. This observation rules out the possibility that the anomaly stems from a second-order phase transition. Our results further suggest that changes in the shape of hysteresis loops from 5 K to 170 K are caused by an unusual temperature-dependent domain nucleation field that changes sign around 130 K. The Kerr rotation images of the magnetic domains confirm that the domain walls depin between 120 K and 140 K., Comment: 8 pages, 7 figures

We report on a solution-growth based method to synthesise single crystals of Y$_2$Co$_3$ and on its structural and magnetic properties. We find that Y$_2$Co$_3$ crystallizes in the La2Ni3-type orthorhombic structure with space group Cmce (No. 64), with Co forming distorted kagome lattices. Y$_2$Co$_3$ orders antiferromagnetically below $T_N$ = 252 K. Magnetization measurements reveal that the moments are primarily aligned along the b axis with evidence for some canting. Band-structure calculations indicate that ferromagnetic and antiferromagnetic orders are nearly degenerate, at odds with experimental results. Magnetization measurements under pressure up to 1 GPa reveal that the N/'eel temperature decreases with the slope of -1.69 K/GPa. We observe a field-induced spin-flop transition in the magnetization measurements at 1.5 K and 21 T with magnetic field along the b direction. The magnetization is not saturated up to 35 T, indicating that the antiferromagnetic ordering in Y$_2$Co$_3$ is quite robust, which is surprising for such a Co-rich intermetallic.

Sub-oxides with the anti-perovskite structure constitute a large part of the interstitial stabilized compounds with novel chemical and physical properties, especially in the systems containing rare earth elements and/or early transition metal elements. A new sub-oxide compound, (Ce$_{0.85}$Ti$_{0.15}$)Ge$_3$O$_{0.5}$, is synthesized by flux growth. The compound crystallizes in a cubic structure which can be considered as an ordered vacancy variant of anti-perovskite-structure or an ordered interstitial variant of the Cu$_3$Au type, with a space group of Fm-3m (225). The structure is refined from X-ray single crystal methods. The compound may be considered as a compound stabilized by chemical pressure generated by the substitution and the interstitials atoms. The stability of the compounds in RTr$_3$ systems (R = rare earth elements except Pm and Sc, Tr = tetrel elements such as Si, Ge, Sn, Pb) seem to be highly correlated to the ratio of the rare earth elements' radii to the main group elements' atomic radii. The magnetic property of the compound confirms the 4$^+$ valence of the Ce atoms. The resistivity measurement of the compound shows that it is metallic., Comment: 8 pages, 6 figures. submitted and published in Journal of Alloys and Compounds

New determination of the magnetic anisotropy from single crystals of (Fe$_{1-x}$Co$_x$)$_2$B alloys are presented. The anomalous temperature dependence of the anisotropy constant is discussed using the standard Callen-Callen theory, which is shown to be insufficient to explain the experimental results. A more material specific study using first-principles calculations with disordered moments approach gives a much more consistent interpretation of the experimental data. Since the intrinsic properties of the alloys with $x=0.3-0.35$ are promising for permanent magnets applications, initial investigation of the extrinsic properties are described, in particular the crystallization of melt spun ribbons with Cu, Al, and Ti additions. Previous attempts at developing a significant hysteresis have been unsuccessful in this system. Our melt-spinning experiment indicates that this system shows rapid crystallization.

Solid state ionic approaches for modifying ion distributions in getter/oxide heterostructures offer exciting potentials to control material properties. Here we report a simple, scalable approach allowing for total control of the superconducting transition in optimally doped YBa$_{2}$Cu$_{3}$O$_{7-{\delta}}$ (YBCO) films via a chemically-driven ionic migration mechanism. Using a thin Gd capping layer of up to 20 nm deposited onto 100 nm thick epitaxial YBCO films, oxygen is found to leach from deep within the YBCO. Progressive reduction of the superconducting transition is observed, with complete suppression possible for a sufficiently thick Gd layer. These effects arise from the combined impact of redox-driven electron doping and modification of the YBCO microstructure due to oxygen migration and depletion. This work demonstrates an effective ionic control of superconductivity in oxides, an interface induced effect that goes well into the quasi-bulk regime, opening up possibilities for electric field manipulation., Comment: 26 pages, 5 figures

The Ce$_{3-x}$Mg$_x$Co$_{9}$ system evolves from a Pauli paramagnetic ground state for $x = 0$ to a ferromagnetic ground state for $x\approx0.80$ in single phase, polycrystalline samples [Phys. Rev. Applied 9, 024023 (2018)]. In order to better understand this behavior, single crystalline samples of Ce$_{3-x}$Mg$_x$Co$_{9}$ for \textit{x} = 0.01, 0.16, 0.24, 0.35, 0.43 and 0.50 were grown using the flux growth technique, and electrical transport and magnetic properties were studied. The \textit{T}$_C$-\textit{x} phase diagram we infer shows that the system has a quantum phase transition near \textit{x} = 0.35, transforming to a ferromagnetic ground state., Comment: 13 pages, 13 figures

In this paper, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe3 and LaCrSb3 compounds. The magnetic, electronic, elastic and mechanical properties of LaCrGe3 and LaCrSb3 at ambient condition are studied by first-principles density functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe3 and LaCrSb3 are also investigated. The ferromagnetism in LaCrGe3 is rather fragile with a ferro- to paramagnetic transition at a relatively small pressure (around 7 GPa from our calculations, and 2 GPa in experiments). The key parameter controlling the magnetic properties of LaCrGe3 is found to be the proximity of the Cr DOS to the Fermi surface, a proximity that is strongly correlated to the distance between Cr atoms along the c-axis, suggesting that there would be a simple way to suppress magnetism in systems with one dimensional arrangement of magnetic atoms. By contrast, the ferromagnetism in LaCrSb3 is not fragile. Our calculation results are consistent with our experimental results and demonstrate the feasibility of using first-principles calculations to aid experimental explorations in screening for materials with fragile magnetism.

We report on the synthesis of single crystalline and polycrystalline samples of Ce$_{3-x}$Mg$_x$Co$_9$ solid solution ($0\leq x \lesssim 1.4$) and characterization of their structural and magnetic properties. The crystal structure remains rhombohedral in the whole composition range and Mg partially replaces Ce in the 6\textit{c} site of the CeCo$_3$ structure. Ferromagnetism is induced by Mg substitutions starting as low as $x=0.18$ and reaching a Curie temperature as high as $450$\,K for $x=1.35$. Measurements on single crystals with $x=1.34$ and $T_\textrm{C}=440$\,K indicate an axial magnetic anisotropy with the anisotropy field of $6$\,T and a magnetization of $6$\,$\mu_B/$f.u. at $300$\,K. Coercicity is observed in the polycrystalline samples consistent with the observed axial magnetic anisotropy. Our discovery of ferromagnetism with large axial magnetic anisotropy induced by substituting a rare-earth element by Mg is a very promising result in the search of inexpensive permanent-magnet materials and suggests other non-magnetic phases, similar to CeCo$_3$, may also conceal nearby ferromagnetic phases., Comment: Physical Review Applied 2018

We report the growth, structure and characterization of BaZnGa, identifying it as the sole known ternary compound in the Ba-Zn-Ga system. Single crystals of BaZnGa can be grown out of excess Ba-Zn and adopt a tI36 structure type. There are three unique Ba sites and three M\,=\,Zn/Ga sites. Using DFT calculations we can argue that whereas one of these three M sites is probably solely occupied by Ga, the other two M sites, most likely, have mixed Zn/Ga occupancy. Temperature dependent resistivity and magnetization measurements suggest that BaZnGa is a poor metal with no electronic or magnetic phase transitions between 2\,K and 300\,K.

ZrMnP and HfMnP single crystals are grown by a self-flux growth technique and structural as well as temperature dependent magnetic and transport properties are studied. Both compounds have an orthorhombic crystal structure. ZrMnP and HfMnP are ferromagnetic with Curie temperatures around $370$~K and $320$~K respectively. The spontaneous magnetizations of ZrMnP and HfMnP are determined to be $1.9$~$\mu_\textrm{B}$/f.u. and $2.1$~$\mu_\textrm{B}$/f.u. respectively at $50$~K. The magnetocaloric effect of ZrMnP in term of entropy change ($\Delta S$) is estimated to be $-6.7$ kJm$^{-3}$K$^{-1}$ around $369$~K. The easy axis of magnetization is [100] for both compounds, with a small anisotropy relative to the [010] axis. At $50$~K, the anisotropy field along the [001] axis is $\sim4.6$~T for ZrMnP and $\sim10$~T for HfMnP. Such large magnetic anisotropy is remarkable considering the absence of rare-earth elements in these compounds. The first principle calculation correctly predicts the magnetization and hard axis orientation for both compounds, and predicts the experimental HfMnP anisotropy field within 25 percent. More importantly, our calculations suggest that the large magnetic anisotropy comes primarily from the Mn atoms suggesting that similarly large anisotropies may be found in other 3d transition metal compounds.

Single crystals of Fe5B2P were grown by self-flux growth technique. Structural and magnetic properties are studied. The Curie temperature of Fe5B2P is determined to be 655$pm$2K. The saturation magnetization is determined to be 1.72 MuB/Fe at 2K. The temperature variation of the anisotropy constant K1 is determined for the first time, reaching ~0.50 MJ/m3 at 2K, and it is comparable to that of hard ferrites. The saturation magnetization is found to be larger than the hard ferrites. The first principle calculations of saturation magnetization and anisotropy constant are found to be consistent with the experimental results.

The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn provides an improvement in the thermal stability with some degradation of the magnetic properties. The small amounts of Rh and Mn additions in MnBi stabilize an orthorhombic phase whose structural and magnetic properties are closely related to the ones of the previously reported high-temperature phase of MnBi (HT~MnBi). To date, the properties of the HT~MnBi, which is stable between $613$ and $719$~K, have not been studied in detail because of its transformation to the stable low-temperature MnBi (LT~MnBi), making measurements near and below its Curie temperature difficult. The Rh-stabilized MnBi with chemical formula Mn$_{1.0625-x}$Rh$_{x}$Bi [$x=0.02(1)$] adopts a new superstructure of the NiAs/Ni$_2$In structure family. It is ferromagnetic below a Curie temperature of $416$~K. The critical exponents of the ferromagnetic transition are not of the mean-field type but are closer to those associated with the Ising model in three dimensions. The magnetic anisotropy is uniaxial; the anisotropy energy is rather large, and it does not increase when raising the temperature, contrary to what happens in LT~MnBi. The saturation magnetization is approximately $3$~$\mu_B$/f.u. at low temperatures. While this exact composition may not be application ready, it does show that alloying is a viable route to modifying the stability of this class of rare-earth-free magnet alloys., Comment: 9 pages, 10 figures

Low-temperature measurements of the magnetocrystalline anisotropy energy $K$ in (Fe$_{1-x}$Co$_{x}$)$_{2}$B alloys are reported, and the origin of this anisotropy is elucidated using a first-principles electronic structure analysis. The calculated concentration dependence $K(x)$ with a maximum near $x=0.3$ and a minimum near $x=0.8$ is in excellent agreement with experiment. This dependence is traced down to spin-orbital selection rules and the filling of electronic bands with increasing electronic concentration. At the optimal Co concentration, $K$ depends strongly on the tetragonality and doubles under a modest 3% increase of the $c/a$ ratio, suggesting that the magnetocrystalline anisotropy can be further enhanced using epitaxial or chemical strain., Comment: 4 pages + supplementary material, 6 figures. Accepted in Applied Physics Letters

Single crystals of RCo$_{2}$Ge$_{2}$ (R = Y, La-Nd, Sm-Tm) were grown using a self-flux method and were characterized by room-temperature powder x-ray diffraction; anisotropic, temperature and field dependent magnetization; temperature and field dependent, in-plane resistivity; and specific heat measurements. In this series, the majority of the moment-bearing members order antiferromagnetically; YCo$_{2}$Ge$_{2}$ and LaCo$_{2}$Ge$_{2}$ are non-moment-bearing. Ce is trivalent in CeCo$_{2}$Ge$_{2}$ at high temperatures, and exhibits an enhanced electronic specific heat coefficient due to Kondo effect at low temperatures. In addition, CeCo$_{2}$Ge$_{2}$ shows two low-temperature anomalies in temperature-dependent magnetization and specific heat measurements. Three members (R = Tb-Ho) have multiple phase transitions above 1.8 K. Eu appears to be divalent with total angular momentum L = 0. Both EuCo$_{2}$Ge$_{2}$ and GdCo$_{2}$Ge$_{2}$ manifest essentially isotropic paramagnetic properties consistent with J = S = 7/2. Clear magnetic anisotropy for rare-earth members with finite L was observed, with ErCo$_{2}$Ge$_{2}$ and TmCo$_{2}$Ge$_{2}$ manifesting planar anisotropy and the rest members manifesting axial anisotropy. The experimentally estimated crystal electric field (CEF) parameters B$_{2}^{0}$ were calculated from the anisotropic paramagnetic $\theta_{ab}$ and $\theta_{c}$ values and follow a trend that agrees well with theoretical predictions. The ordering temperatures, T$_{N}$, as well as the polycrystalline averaged paramagnetic Curie-Weiss temperature, $\Theta_{avg}$, for the heavy rare-earth members deviate from the de Gennes scaling, as the magnitude of both are the highest for Tb, which is sometimes seen for extremely axial systems. Except for SmCo$_{2}$Ge$_{2}$, metamagnetic transitions were observed at 1.8 K for all members that ordered antiferromagnetically., Comment: 26 pages, 16 figures

To explore the possibility of quantum phase transitions and even quantum criticality in LaCrSb$_3$ based compounds, we performed measurements under pressure as well as a vanadium substitution study. The Curie temperature of LaCrSb$_3$ was found to be invariant under pressure. Although pressure was not able to suppress the ferromagnetism, chemical substitution was used as another parameter to tune the magnetism. We grew La(V$_x$Cr$_{1-x}$)Sb$_3$ (\textit{x} = 0 -- 1.0) single crystals, and studied the series by measurements of temperature and field dependent magnetic susceptibility, magnetization, resistivity, and specific heat. Ferromagnetism has been observed for $x \leq 0.22$, and the system manifests a strong anisotropy in its ordered state. The Curie temperature decreases monotonically as the V concentration increases. For $0.42 \leq x \leq 0.73$, the system enters a new magnetic state at low temperatures, and no magnetic ordering above 1.8 K can be observed for $x \geq 0.88$. The effective moment $\mu_{\rm eff}$/Cr varies only slightly as the V concentration increases, from 3.9 $\mu_{\rm B}$ for $x$ = 0 to 2.9 $\mu_{\rm B}$ for $x$ = 0.88. Features related to quantum criticality have not been observed in the La(V$_x$Cr$_{1-x}$)Sb$_3$ system.