Using Monte Carlo Simulations (MCS), based the Metropolis algorithm, we examine in this study, the magnetic properties of the rare earth based compound GdN. In a first step, we discuss and study the ground state phase diagrams explored in the different planes of physical parameter. The obtained stable configurations are illustrated by comparing the energies modeled by the Hamiltonian of Eq. (1). For non-null temperature values, we present and discuss the behavior the total magnetizations and susceptibilities as a function of: the temperature, the crystal field, the exchange coupling interactions and the external magnetic field. The hysteresis loops are illustrated and analyzed when varying the external magnetic field for specific values of the physical parameters: the temperature, the crystal field and the exchange coupling interactions. In order to complete this study, we present the obtained values of the critical exponents corresponding to compound GdN. Such results have been compared with those existing in the literature.
The strong spin-orbit interaction in the rare-earth elements ensures that even within a ferromagnetic state there is a substantial orbital contribution to the ferromagnetic moment, in contrast to more familiar transition metal systems, where the orbital moment is usually quenched. The orbital-dominant magnetization that is then possible within rare-earth systems facilitates the fabrication of entirely new magnetic heterostructures, and here we report a study of a particularly striking example comprising interfaces between GdN and SmN. Our investigation reveals a twisted magnetization arising f…
Nitrogen-Vacancy-Mediated Magnetism in Sputtered GdN Thin Films
Indian Institute of Science（印度科学研究所）；Jawaharlal Nehru Center for Advanced Scientific Research（贾瓦哈拉尔·尼赫鲁高级科学研究中心）；Indian Institute of Technology Madras（马德拉斯印度理工学院）；IISER Thiruvananthapuram（特凡纳普拉姆印度科学教育研究院）；BITS Pilani K. K. Birla Goa Campus（比拉工业与科学研究所皮拉尼校区K.K.比尔拉果阿分校）
Ultrafast magnetization dynamics induced by femtosecond laser pulses have been measured in ferrimagnetic Co0.8Gd0.2, Co.74Tb.26 and Co.86Tb.14 alloys. Using element sensitivity of X-ray magnetic circular dichroism at the Co L3, Tb M5 and Gd M5 edges we evidence that the demagnetization dynamics is element dependent. We show that a thermalization time as fast as 280 fs is observed for the rare-earth in the alloy, when the laser excited state temperature is below the compensation temperature. It is limited to 500 fs when the laser excited state temperature is below the Curie temperature (Tc). We…
We analyze Curie temperatures of rare-earth transition metal binary alloys with machine learning method. In order to select important descriptors and descriptor groups, we introduce newly developed subgroup relevance analysis and adopt the hierarchical clustering in the representation. We execute the exhaustive search and successfully illustrate the importance of descriptors and descriptor groups. We execute the exhaustive search and illustrate that our approach indeed leads to the successful selection of important descriptors and descriptor groups. It helps us to choose the combination of the…
Anomalous hysteresis loops of ferrimagnetic amorphous alloys in high magnetic field and in the vicinity of the compensation temperature have so far been explained by sample inhomogeneities. We obtain H-T magnetic phase diagram for ferrimagnetic GdFeCo alloy using a two-sublattice model in the paramagnetic rare-earth ion approximation and taking into account rare-earth (Gd) magnetic anisotropy. It is shown that if the magnetic anisotropy of the $f$-sublattice is larger than that of the $d$-sublattice, the tricritical point can be at higher temperature than the compensation point. The obtained p…
Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent magnets. It is observed that the interstitial atoms induce significant tetragonal distortions, leading to 32 candidates with large ($>$ 0.4 MJ/m$^3$) uniaxial magneto-crystalline anisotropy energies (MAEs) and 10 cases with large in-plane MAEs. Detailed analysis following the the perturbation theory and chemical bonding reveals the strong MAE originates fro…
Structures and magnetic properties of Fe16-xCoxN2 are studied using adaptive genetic algorithm and first-principles calculations. We show that substituting Fe by Co in Fe16N2 with Co/Fe ratio smaller than 1 can greatly improve the magnetic anisotropy of the material. The magnetocrystalline anisotropy energy from first-principles calculations reaches 3.18 MJ/m3 (245.6 μeV per metal atom) for Fe12Co4N2, much larger than that of Fe16N2 and is one of the largest among the reported rare-earth free magnets. From our systematic crystal structure searches, we show that there is a structure transition …
Surface alloying is a straightforward route to control and modify the structure and electronic properties of surfaces. Here, We present a systematical study on the structural and electronic properties of three novel rare earth-based intermetallic compounds, namely ReAu2 (Re = Tb, Ho, and Er), on Au(111) via directly depositing rare-earth metals onto the hot Au(111) surface. Scanning tunneling microscopy/spectroscopy measurements reveal the very similar atomic structures and electronic properties, e.g. electronic states, and surface work functions, for all these intermetallic compound systems d…
Nuclear quadrupole interactions were measured at 111In/Cd probe atoms in rare-earth palladium phases RPd3 having the L12 structure using the technique of perturbed angular correlation of gamma rays (PAC). Measurements were made for pairs of samples having compositions of the Pd-poorer and Pd-rich boundaries of the RPd3 phase fields, typically 75 and 78 at.% Pd. Two signals were detected in most phases, corresponding to probe atoms on cubic R- and non-cubic Pd-sublattices. Site preferences of parent In-probe atoms were characterized by site-fractions of probes on the R- and Pd-sublattices. For …
We report on an element- and time-resolved investigation of femtosecond laser induced ultrafast dynamics of 3d and 4f spins in a ferrimagnetic Co80Dy20 alloy as a function of temperature. We observe an increase of the Co3d characteristic demagnetization time and a decrease of the Dy4f demagnetization time when the temperature is approaching the Curie temperature. It suggests that the critical slowing down regime, which affects the laser induced ultrafast dynamics in pure 3d transition metals and 4f rare-earth ferromagnetic layers, vanishes for the Dy sublattice in the CoDy alloy, in line with …
We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been sparse due to limited availability of reliable datasets. In this work, we developed an `in-house' rare-earth database with more than 600$+$ compounds, each entry was populated with formation enthalpy and related atomic features using high-throughput density-functional theory (DFT). The SISSO (sure independence screening and sparsifying operator) based machine-l…
We show that alloying with rare earth metals (REMs) can dramatically improve the machineability of a range of titanium alloys, even though the REM is not incorporated in the alloy matrix. The mechanism for this is that under cutting, shear bands are formed within which the nano-precipitates of REM are shear mixed. This lowers the melting point such that the mechanism of deformation changes from dislocation mechanism to localised amorphisation and shear softening. The material then fractures along the thin, amorphous shear-band. Outside the shear band, the REM remains as precipitates. The new a…
Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in $\mathrm{L}1_0$ FeNi
Single Pulse All Optical Helicity Independent Switching (AO-HIS) represents the ability to reverse the magnetic moment of a nanostructure using a femtosecond single laser pulse. It is an ultrafast method to manipulate magnetization without the use of any applied field. Since the first switching experiments carried on GdFeCo ferrimagnetic systems, single pulse AO-HIS has been restricted for a while to Gd-based alloys or Gd/FM bilayers where FM is a ferromagnetic layer. Only recently has AO-HIS been extended to a few other materials: MnRuGa ferrimagnetic Heusler alloys and Tb/Co multilayers with…
Japan Advanced Institute of Science and Technology（日本先进科学技术大学）；ESICMM, NIMS（日本国立材料科学研究所ESICMM）；HPC Systems Inc.（HPC系统公司）；Center for Materials Research by Information Integration, National Institute for Materials Science（日本国立材料科学研究所信息集成材料研究中心）；CD-FMat, AIST（日本产业技术综合研究所CD-FMat）；JST, PRESTO（日本科学技术振兴机构PRESTO）
We propose a data-driven method to extract dissimilarity between materials, with respect to a given target physical property. The technique is based on an ensemble method with Kernel ridge regression as the predicting model; multiple random subset sampling of the materials is done to generate prediction models and the corresponding contributions of the reference training materials in detail. The distribution of the predicted values for each material can be approximated by a Gaussian mixture model. The reference training materials contributed to the prediction model that accurately predicts the…
Using photo-emission electron microscopy with X-ray magnetic circular dichroism as a contrast mechanism, new insights into the all-optical magnetization switching (AOS) phenomenon in GdFe based rare-earth transition metal ferrimagnetic alloys are provided. From a sequence of static images taken after single linearly polarized laser pulse excitation, the repeatability of AOS can be measured with a correlation coefficient. It is found that low coercivity enables thermally activated domain wall motion, limiting in turn the repeatability of the switching. Time-resolved measurement of the magnetiza…
We investigate the Gilbert damping parameter for rare earth (RE)-transition metal (TM) ferrimagnets over a wide temperature range. Extracted from the field-driven magnetic domain-wall mobility, the Gilbert damping parameter was as low as 0.0072 and was almost constant across the angular momentum compensation temperature, starkly contrasting previous predictions that the Gilbert damping parameter should diverge at the angular momentum compensation temperature due to vanishing total angular momentum. Thus, magnetic damping of RE-TM ferrimagnets is not related to the total angular momentum but is…
The Curie temperature ($T_C$) of binary alloy compounds consisting of 3$d$ transition-metal and 4$f$ rare-earth elements is analyzed by a machine learning technique. We first demonstrate that nonlinear regression can accurately reproduce $T_C$ of the compounds. The prediction accuracy for $T_C$ is maximized when five to ten descriptors are selected, with the rare-earth concentration being the most relevant. We then discuss an attempt to utilize a regression-based model selection technique to learn the relation between the descriptors and the actuation mechanism of the corresponding physical ph…
We analyse the effects of doping Holmium impurities into the full-Heusler ferromagnetic alloy Co$_2$MnSi. Experimental results, as well as theoretical calculations within Density Functional Theory in the "Local Density Approximation plus Hubbard U" framework show that the holmium moment is aligned antiparallely to that of the transition metal atoms. According to the electronic structure calculations, substituting Ho on Co sites introduces a finite density of states in the minority spin gap, while substitution on the Mn sites preserves the half-metallic character.
Sensing a magnetic rare-earth surface alloy by proximity effect with an open-shell nanographene
Empa - Swiss Federal Laboratories for Materials Science and Technology（瑞士联邦材料科学与技术研究院）；Regensburg Center for Ultrafast Nanoscopy (RUN), University of Regensburg（雷根斯堡大学超快纳米科学中心）；Institute of Theoretical Physics, University of Regensburg（雷根斯堡大学理论物理研究所）；Department of Chemistry, University of Zurich（苏黎世大学化学系）；ALBA Synchrotron Light Source（阿尔巴同步辐射光源）；Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern（伯尔尼大学生物化学与药学系）；Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University（查理大学数学与物理学院凝聚态物理系）
The easy axis of the magnetic response of the conduction electrons of yttrium and rare earths
我们描述了一个第一性原理计算的静态，顺磁性，自旋磁化率的金属与相对论效应，如自旋轨道耦合。这给出了所施加的调制磁场的方向，以使其响应最大化。这个易磁化轴取决于调制的波矢量q。对于h. c. p.钇，我们发现在q=（0，0，0.57）pi/c处的峰响应与费米面嵌套矢量一致，具有垂直于q的易磁化轴。这与在许多稀稀土Y合金中发现的{ \it螺旋}反铁磁序一致。相反，对均匀磁场的响应的易磁化轴沿着c轴。讨论了Gd-Y合金及其它稀土材料中传导电子在磁矩倾斜中的作用。
Type-I clathrates with a cage structure are known to be of importance for thermoelectric applications as the cage can be filled with a guest atom which leads to reduced thermal conductivity. Among the type-I clathrates, Si-based alloys are of relevance for high temperature application and most importantly because they are made of earth abundant elements. Dysprosium, Dy has been chosen as the guest atom because of its large mass and small size compared to divalent alkali metal ion. The Dy8Al16Si30, DAS, alloy has been synthesized by arc melting of pure elements followed by annealing at 780 K fo…
Further property enhancement of alnico, an attractive near-term, non-rare-earth permanent magnet alloy system, primarily composed of Al, Ni, Co, and Fe, relies on improved morphology control and size refinement of its complex spinodally decomposed nanostructure that forms during heat-treatment. Using a combination of transmission electron microscopy and atom probe tomography techniques, this study evaluates the magnetic properties and microstructures of an isotropic 32.4Fe-38.1Co-12.9Ni-7.3Al-6.4Ti-3.0Cu (wt.$\%$) alloy in terms of processing parameters such as annealing temperature, annealing…
Focused Ion Beam (FIB) processing has been established as a well-suited and promising technique in R&D in nearly all fields of nanotechnology for patterning and prototyping on the micro and nanometer scale and below. Among other concepts, liquid metal alloy ion sources (LMAIS) are one of the alternatives to conventional gallium beams to extend the FIB application field. To meet the rising demand for light ions, different boron containing alloys were investigated in this work. A promising solution was found in a Co31Nd64B5 based LMAIS which will be introduced in more detail. Besides cobalt as a…
Magneto-optical spectroscopy in fields up to 30 Tesla reveals anomalies in the equilibrium and ultrafast magnetic properties of the ferrimagnetic rare-earth-transition metal alloy TbFeCo. In particular, in the vicinity of the magnetization compensation temperature, each of the magnetizations of the antiferromagnetically coupled Tb and FeCo sublattices show triple hysteresis loops. Contrary to state-of-the-art theory, which explains such loops by sample inhomogeneities, here we show that they are an intrinsic property of the rare-earth ferrimagnets. Assuming that the rare-earth ions are paramag…
We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO structures are long-period stacking derivatives of the hcp-Mg structure, and the Zn/RE distributions are restricted at the four close-packed atomic layers forming local fcc-stacking (i.e., a local ABCA stacking). Chemical order is well developed for the LPSO phases formed in Mg97Zn1Er2 (14H-type) and Mg85Zn6Y9 (18R-type) alloys with pronounced superlattice r…
After the application of an ultrashort laser pulse, the antiferromagnetic alignment in rare earth-transition metal alloys can temporarily become ferromagnetic with the rare-earth polarity. Proposed models merely describe this effect, without showing the route for its manipulation. Here we use extensive atomistic spin model simulations and micromagnetic theory for ferrimagnets at elevated temperatures to predict that the polarity of this transient ferromagnetic-like state can be controlled by initial temperature. We show that this arises because the magnetic response of each lattice has a diffe…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on density functional theory (DFT). We first demonstrate that the thermodynamic stability of $R_{1-x}$Fe$_x$ $(0<x<1)$ alloys cannot be predicted accurately by the conventional approach, where only the static DFT energy at $T = 0$ K is used. This issue can be overcome by considering the entropy contribution, including electronic and vibrational free energies, and…
Neutron study of magnetic correlations in rare-earth-free Mn-Bi magnets
University of Luxembourg（卢森堡大学）；Heinz Maier-Leibnitz Zentrum (MLZ), Technische Universität München（海因茨·迈尔-莱布尼茨中心，慕尼黑工业大学）；Forschungszentrum Jülich GmbH, Jülich Centre for Neutron Science (JCNS)（于利希有限公司，于利希中子科学中心）；Institute of Materials Science, Technical University of Darmstadt（达姆施塔特工业大学材料科学研究所）
Recently, new states of matter like superconducting or topological quantum states were found in transition metal dichalcogenides (TMDs) and manifested themselves in a series of exotic physical behaviors. Such phenomena have been demonstrated to exist in a series of transition metal tellurides including MoTe2, WTe2 and alloyed MoxW1-xTe2. However, the behaviors in the alloy system have been rarely addressed due to their difficulty in obtaining atomic layers with controlled composition, albeit the alloy offers a great platform to tune the quantum states. Here, we report a facile CVD method to sy…
In the present work, a thin film was deposited on quartz substrate by reactive RF magnetron sputtering of high purity (99.999%) aluminium target using ultra-high pure (Ar + N2) gas mixture. The percentage ratio of Ar and N2 in the gas mixture was 95% and 5%, respectively. Chemical characterization using x-ray photoelectron spectroscopy (XPS) and energy-dispersive xray (EDX) spectroscopy reveals that in the presence of dilute nitrogen, Al prefers to react with residual oxygen to form Al2O3 while the nitrogen is incorporated in it. The stoichiometry of bulk film is Al2N0.38O3.1. Magnetic and ele…
Modern high-performance permanent magnets are made from alloys of rare earth and transition metal elements, and large magnetization is achieved in the alloys with high concentration of transition metals. We applied evolutionary search scheme based on first-principles calculations to the Y-Co-B system and predicted 37 cobalt-rich compounds with high probability of being stable. Focusing on remarkably cobalt-rich compounds, YCo$_{16}$ and YCo$_{20}$, we found that, although they are metastable phases, the phase stability is increased with increase of temperature due to the contribution of vibrat…
It has been shown that oxide ceramics containing multiple transition and/or rare-earth elements in equimolar ratios have a strong tendency to crystallize in simple single phase structures, stabilized by the high configurational entropy. In analogy to the metallic alloy systems, these oxides are denoted high entropy oxides (HEOs). The HEO concept allows to access hitherto uncharted areas in the multi-element phase diagram. Among the already realized structures there is the highly complex class of rare earth - transition element perovskites. This fascinating class of materials generated by apply…
The origin of the spin-glass state in (Fe,Sn)4N alloys is studied on the basis of a Heisenberg Hamiltonian with parameters derived from first principles within the magnetic force theorem applied in the framework of the disordered local moments method and local spin-density approximation. We show that in the alloy concentration range where the spin-glass state is stable only one Fe sublattice is intrinsically magnetic and the interatomic exchange magnetic interactions are essentially short ranged due to effects of chemical and magnetic disorder. The magnetic Fe atoms with well-localized spin mo…
The maximum coercivity that can be achieved for a given hard magnetic alloy is estimated by computing the energy barrier for the nucleation of a reversed domain in an idealized microstructure without any structural defects and without any soft magnetic secondary phases. For Sm$_{1-z}$Zr$_z$(Fe$_{1-y}$Co$_y$)$_{12-x}$Ti$_x$ based alloys, which are considered an alternative to Nd$_2$Fe$_{14}$B magnets with lower rare-earth content, the coercive field of a small magnetic cube is reduced to 60 percent of the anisotropy field at room temperature and to 50 percent of the anisotropy field at elevated…
Structural transformation and magnetic properties of (Fe$_{0.7}$Co$_{0.3}$)$_2$B alloys doped with 5$d$ elements: A combined first-principles and experimental study
