Journal of Magnetism and Magnetic Materials最新文献

{"title":"Tunable magnetic and structural properties of CrxCo1-xFe2O4 nanoferrites","authors":"Ravikant Beniwal ,&nbsp;Anchal ,&nbsp;Pooja Yadav ,&nbsp;Yashpal Choudhary ,&nbsp;Avinash Rundla ,&nbsp;Kedar Singh ,&nbsp;P.A. Alvi ,&nbsp;B.L. Choudhary","doi":"10.1016/j.jmmm.2025.173186","DOIUrl":"10.1016/j.jmmm.2025.173186","url":null,"abstract":"<div><div>The nanocrystalline Cr_xCo_1-xFe₂O₄, (where x = 0.1, 0.3, 0.5, and 0.7) ferrite samples were synthesized and characterized to investigate their structural and magnetic properties. Field Emission Scanning Electron Microscopy (FESEM) confirmed nanoscale morphology with nearly spherical particles, with grain size decreasing as Cr content increased. X-ray diffraction (XRD) analysis verified the incorporation of Cr³⁺ ions into the lattice, resulting in structural modifications. Magnetic measurements revealed a systematic decrease in coercivity, remanence, and saturation magnetization with increasing temperature and Cr content, indicating a transition from ferromagnetic to superparamagnetic behavior at 300 K. Zero-field-cooled (ZFC) and field-cooled (FC) magnetization curves demonstrated magnetic relaxation effects, while field-dependent magnetization (M−H) data highlighted the role of Cr in reducing net magnetization due to weakened superexchange interactions. Raman spectroscopy confirmed the presence of a spinel structure with distinct vibrational modes, showing evidence of cation redistribution and structural distortions. These findings establish Cr substituted CoFe₂O₄ as a promising material for applications in magnetic storage, spintronics, and biomedical fields, where tunable magnetic and structural properties are essential.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173186"},"PeriodicalIF":2.5,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144067955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of a thixoforming process for Nd-Fe-B permanent magnets by the finite-discrete-element-method","authors":"Fansun Chi ,&nbsp;Enrico Bruder ,&nbsp;Karsten Durst ,&nbsp;Peter Groche","doi":"10.1016/j.jmmm.2025.173188","DOIUrl":"10.1016/j.jmmm.2025.173188","url":null,"abstract":"<div><div>Microstructural engineering, especially grain size modification, is an important aspect of improving the magnetic properties of Nd-Fe-B alloys. Previous work of the authors proved that thixoforming in terms of rotary swaging can be an effective and economically feasible method for grain refinement. Brittle Nd₂Fe₁₄B grains are fragmented by the rotary swaging process due to mechanical loadings. However, improved hard magnetic properties are limited by the heterogeneous grain size distribution after the forming processes. In order to gain a better understanding of the influences of process parameters on the grain fracture processes, a numerical study based on a Finite-Discrete-Element model with Cohesive Interface Elements is carried out in this work. This approach allows the simulation of crack patterns in brittle Nd₂Fe₁₄B grains and thus to observe the crack formation during processing. Diameter reduction ratio, impact velocity, impact angle and grain size differences are investigated by parameter variation. Based on the knowledge gained, an optimized process route was designed. Qualitative experimental validation confirms the identified conditions that allow for more homogeneous particle size distributions achievable with the new process route.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173188"},"PeriodicalIF":2.5,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, XRD, EMR, magnetic, and optical studies of trigonal and triclinic dinuclear MNM-analogous Gd3+ complexes","authors":"Dawid Marcinkowski ,&nbsp;Marta Fik-Jaskółka ,&nbsp;Adam Gorczyński ,&nbsp;Violetta Patroniak ,&nbsp;Maciej Kubicki ,&nbsp;Ireneusz Stefaniuk ,&nbsp;Magdalena Wencka ,&nbsp;Muhammed Açıkgöz ,&nbsp;Maria Korabik ,&nbsp;Mirosław Karbowiak ,&nbsp;Czesław Rudowicz","doi":"10.1016/j.jmmm.2025.173184","DOIUrl":"10.1016/j.jmmm.2025.173184","url":null,"abstract":"<div><div>Two structurally similar dinuclear Gd³⁺ complexes are newly synthesized as potential molecular nanomagnets (MNMs): [Gd₂(<strong>L¹</strong>)₃](NO₃)₃ (<strong>1</strong> symmetric) and [Gd₂(<strong>L²</strong>)₃(NO₃)₃] (<strong>2</strong> dissymmetric). Characterization by variety of experimental techniques: XRD, EMR, magnetic measurements, and optical spectroscopy was carried out. The EMR and magnetic measurements reveal that the two Gd³⁺ complexes show very weak exchange interactions. Hence these complexes can be classified as the MNM-analogous complexes. The zero-field splitting (ZFS) parameters <span><math><msubsup><mi>b</mi><mrow><mi>k</mi></mrow><mi>q</mi></msubsup></math></span> were fitted from EMR spectra using the forms of the zero-field splitting Hamiltonian (<em>H_ZFS</em>) suitable for Gd³⁺ ions at various symmetry sites. This enabled exposing the role of site symmetry for proper interpretation of spectroscopic and magnetic properties of these Gd³⁺ complexes. Several fitting schemes were employed to investigate the relative importance of each <em>k-</em>rank <span><math><msubsup><mi>b</mi><mrow><mi>k</mi></mrow><mi>q</mi></msubsup></math></span>′s for Gd³⁺ ions. The distinction between <em>actual</em> (low/high) site symmetry and <em>apparent</em> (lower/higher) site symmetry was introduced. Since for triclinic site symmetry (complex <strong>2</strong>), infinite number of physically equivalent ZFSP sets exist, to assess equivalence of independently obtained sets, we utilize the invariant quantities and standardization. Our findings clearly demonstrate the importance of the low and high symmetry aspects in EMR studies. This paper prepares grounds for an in-depth study of the symmetry aspects inherent in the modelled ZFSP sets for the two complexes. These aspects are not well recognized as yet and thus are frequently overlooked in literature. Their elucidation is crucial since improper treatment of the low and high symmetry aspects may potentially lead to erroneous interpretations of compounds’ properties.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173184"},"PeriodicalIF":2.5,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143948885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dynamic pressure effect on robust critical temperature (Tc) of MgB2 superconductor","authors":"Rajkumar Sokkalingam ,&nbsp;Abhishek Panghal ,&nbsp;Susanta Sinha Roy ,&nbsp;Arumugam Sonachalam","doi":"10.1016/j.jmmm.2025.173181","DOIUrl":"10.1016/j.jmmm.2025.173181","url":null,"abstract":"<div><div>Highly versatile superconducting magnets find extensive use in numerous industries, such as industry, medicine, and research. Identification of materials that display outstanding stability in high temperatures and pressures is vital for practical applications, as most functional materials cannot keep their crystalline structure in such environments. To investigate this, experiments were conducted to recover shock waves on the MgB₂ superconductor. This work examined the material’s structural, morphological, and magnetic characteristics about three different shock pulse quantities: 0 (pristine), 50 shocks, and 100 shocks. The compounds had a hexagonal crystal structure with the <em>P</em>6/<em>mmm</em> space group, as shown by the powder X-ray diffraction (PXRD) pattern. In addition, the sample was analyzed using field emission scanning electron microscopy, which exhibited a distinct microstructure characterized by irregularly shaped hexagonal grains that can be attributed to the MgB₂ phase. Energy-dispersive X-ray spectroscopy (EDX) was employed to verify the elemental composition. Magnetic properties investigations were carried out on the superconducting MgB₂ material, with a critical temperature (T_c) of 39 K, using different magnetic fields and across a temperature spectrum from 2 to 45 K. The superconducting transition temperature (T_c = 39 K) of MgB₂ was proven to be persistent by observing hysteresis loops of magnetization at various temperatures.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173181"},"PeriodicalIF":2.5,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learning of heavy rare earth-based low-temperature magnetocaloric materials under complex classification methods","authors":"Zhang Yan ,&nbsp;Gao Fei ,&nbsp;Cui Guofeng ,&nbsp;Kuang Yafei ,&nbsp;Zong Shutong ,&nbsp;Chen Fenghua ,&nbsp;Liu Hongxia ,&nbsp;Sun Zhigang ,&nbsp;Shen Baogen","doi":"10.1016/j.jmmm.2025.173180","DOIUrl":"10.1016/j.jmmm.2025.173180","url":null,"abstract":"<div><div>Low-temperature magnetic refrigeration materials have important application value in the fields of aerospace, military defense, medical and health care, and low-temperature physics. Compared with the “stir-fry” material R&amp;D model, machine learning can accelerate the data analysis and R&amp;D of new materials. However, at present, the research on machine learning is limited to the simulation and prediction of a single type of material, and the research object is mainly focused on materials with high phase transition temperature. Obviously, the generalizability of this kind of research is low. In order to solve the above scientific problems, this paper uses the gradient boosted regression tree (GBRT) model to train the dataset of heavy rare earth-based alloys under different classification methods, taking the chemical composition as the characteristic attributes, and the Curie temperature and maximum magnetic entropy as the target attributes. It was found that the performance of heavy rare earth-based alloys was different under different classification methods. The prediction of Curie temperature under each classification method is very good, but the prediction effect of magnetic entropy change with non-intrinsic properties is completely different. Among them, the prediction effect of magnetic entropy change of the whole dataset is poor，and the training results of the hexagonal structure and ternary alloys dataset are excellent. The correlation coefficient (R²) of the hexagonal structure on the training set and the test set is 0.99 and 0.77, respectively. The fitting results for the ternary alloys also reached 0.97 and 0.80, respectively. However, the orthogonal structure and binary structure datasets performed extremely poor, and the R² value of the test set was only 0.31 and 0.17, respectively. For the first time, we obtained the good prediction results of magnetocaloric effect materials under complex classification methods through the GBRT machine learning model, and revealed the influence of different classification methods on the target and feature attributes of the dataset from the physical level. These results are helpful to accelerate the development of low-temperature magnetocaloric materials.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173180"},"PeriodicalIF":2.5,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel corrosion resistant fluorine-silicon colloidal magnetic fluid: Preparation, characterization and molecular dynamics simulation","authors":"Jingjing Lu ,&nbsp;Hongchao Cui ,&nbsp;Yihang Cheng ,&nbsp;Heng Zhou ,&nbsp;Zhiqi Liang ,&nbsp;Deicai Li","doi":"10.1016/j.jmmm.2025.173179","DOIUrl":"10.1016/j.jmmm.2025.173179","url":null,"abstract":"<div><div>A novel fluorine-silicon colloidal magnetic fluid was prepared using the chemical coprecipitation method and a fluorosilane coupling agent as a surfactant. Material Studio was used to conduct molecular motion simulations of magnetic nanoparticles coated by surfactant, exploring the configuration and energy changes of surfactant molecules on the surface of Fe₃O₄. In this study, XRD, FTIR, TEM, VSM, XPS, BET, Raman, Zeta potential, DLS, and TG methods were used to characterize the morphology, particle size, and other aspects of the coated Fe₃O₄ magnetic nanoparticles. The particle size of the coated magnetic nanoparticles is 11.6 nm, with a saturation magnetization of 65.9 emu/g. The saturation magnetization of the prepared magnetic fluid is 10.2 emu/g. The prepared magnetic nanoparticles and fluorine-silicone magnetic fluid can have certain acid and alkali resistance.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173179"},"PeriodicalIF":2.5,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144067956","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of vector fields topology of magnetic multipoles using the magneto-optical Kerr effect","authors":"V.E. Ivanov,&nbsp;L.G. Boguslavskiy,&nbsp;V.N. Lepalovskij","doi":"10.1016/j.jmmm.2025.173175","DOIUrl":"10.1016/j.jmmm.2025.173175","url":null,"abstract":"<div><div>The work develops the study of the topological structure of inhomogeneous magnetic fields of ideal circular multipoles using magneto-optical images. Magneto-optical visualization of the in plane component field of multipoles having a multipole degree from n = 0 to n = 4 revealed the presence of alternating brightness sectors, the number of which is <span><math><mrow><mi>S</mi><mo>=</mo><mn>2</mn><mo>(</mo><mi>n</mi><mo>+</mo><mn>1</mn><mo>)</mo><mo>.</mo></mrow></math></span> Vectorization of magneto-optical images of these fields showed that the Poincaré index of the fields of these systems is <span><math><mrow><msub><mi>χ</mi><mi>n</mi></msub><mo>=</mo><mi>n</mi><mo>+</mo><mn>1</mn></mrow></math></span>. The application of a homogeneous bias field in the plane of the indicator film causes the entry into the field of view of saddle-shaped singular points, the number of which coincides with the Poincaré index. It is shown that the topological structure of the field is not an unambiguous characteristic of the geometry of magnetic systems, including under the action of the bias field.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173175"},"PeriodicalIF":2.5,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143948882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, morphological, and magnetic characteristics of Co3+ metal ions doped MnFe2O4; novel spinel ferrites","authors":"Shahid Ali ,&nbsp;Muhammad Hamza ,&nbsp;Muhammad Mohsin Iqbal ,&nbsp;Hassan Raza Khan ,&nbsp;Azad Ali Sagher","doi":"10.1016/j.jmmm.2025.173178","DOIUrl":"10.1016/j.jmmm.2025.173178","url":null,"abstract":"<div><div>Using the sol–gel nanocrystal growth route, novel spinel ferrites with concentrations of Mn_1-xCo_xFe₂O₄ (x = 0, 0.4, 0.6, 1.0) were synthesized. To reach the crystalline phase, the prepared samples were calcined for three hours at 600 °C. XRD, EDXS, FESEM, and VSM were used to characterize the samples. In addition to determining several other parameters, including lattice constants, cell volume, crystallite size, X-ray density, bulk density, and porosity, XRD analysis verified the formation of a cubic crystal structure. The calculated range for the crystallite size was 29.50–45.07 nm. Doping was associated with an increasing trend in both bulk and X-ray densities. The produced ferrites were analyzed both quantitatively and qualitatively using the energy dispersive spectroscopy (EDXS) method. Particle size, particle distribution, and grain formation were determined by using a FESEM. SEM showed the surface morphology and determined the grain size (0.07 µm to 0.19 µm). Moreover, VSM examines magnetic characteristics, such as by increasing the doping concentration, the magnetic saturation (M_s) drops from 66.96 to 62.11 emu/g, magnetic retentivity (H_r) increases from 17.31 emu/g to 22.26 emu/g, and magnetic coercivity (H_c) also shows increasing behavior from 304 Oe to 585.53 Oe. By increasing the Co content, the sample exhibits an increasing exchange bias effect from 1 Oe to 13 Oe. In this regard, there has been a great deal of interest in nanoscale spinel ferrite particles, and studied materials have many technological applications in various industries, including drug delivery, microwave technology, refrigeration systems, electrical devices, ferrofluids, and magnetic recording.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173178"},"PeriodicalIF":2.5,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimizing the microstructure and magnetic properties of SmFe12-based bulk magnets by tuning the V-substitution","authors":"Xing Zheng ,&nbsp;Tian Hong Zhou ,&nbsp;Baochao Zhang ,&nbsp;Youngwoon Song ,&nbsp;Ping-Zhan Si ,&nbsp;Chul-Jin Choi ,&nbsp;Beom-Kyeong Park ,&nbsp;Jihoon Park","doi":"10.1016/j.jmmm.2025.173177","DOIUrl":"10.1016/j.jmmm.2025.173177","url":null,"abstract":"<div><div>The SmFe₁₂-based magnets came into recent research focus for its high intrinsic magnetic properties and low cost in raw materials. To achieve high coercivity, the microstructure of the SmFe₁₂₋<em>_x</em>V<em>_x</em> (1.3 ≤ <em>x</em> ≤ 2) alloys were optimized by controlling the V-substitution to Fe in the samples. We found that when <em>x</em> in SmFe₁₂₋<em>_x</em>V<em>_x</em> is 1.8 or higher, the meta-stable ThMn₁₂ phase can be effectively stabilized in the Sm-Fe-V ternary alloys. The coercivity of SmFe₁₂₋<em>_x</em>V<em>_x</em> alloys increases with increasing <em>x.</em> A coercivity up to 772 kA/m was achieved in SmFe₁₀V₂ alloys. The Curie temperature of SmFe₁₂₋<em>_x</em>V<em>_x</em> decreases from 637 K (<em>x</em> = 1.3) to 570 K (<em>x</em> = 2) with increasing V concentration, owing to reduced Fe-Fe interactions. The effects of V content and processing parameters on the microstructure of Sm-Fe-V alloys unveiled in this work provide insight into the optimization of the magnetic performance of SmFe₁₂-based magnets.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173177"},"PeriodicalIF":2.5,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143941832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of Ni deposition on CrI3 monolayer: First-principles study","authors":"Caden Sadler ,&nbsp;Nhat Phat Nguyen ,&nbsp;Jia-An Yan ,&nbsp;Andrew J. Stollenwerk ,&nbsp;Paul M. Shand ,&nbsp;Rui He ,&nbsp;Pavel V. Lukashev","doi":"10.1016/j.jmmm.2025.173176","DOIUrl":"10.1016/j.jmmm.2025.173176","url":null,"abstract":"<div><div>In our recent experimental work, we demonstrated that Ni thin film deposition can be used to tune the surface magnetic states in bulk CrI₃. Here, we present the results of a computational study of Ni deposition on a CrI₃ monolayer. In particular, we compare structural, electronic, and magnetic properties of three different systems: a pristine CrI₃ monolayer, a CrI₃ monolayer with partial Ni coverage, and a CrI₃ monolayer with full Ni coverage. The corresponding cells used in our calculations are Cr₂I₆, Cr₂I₆Ni₁, and Cr₂I₆Ni₃. In Cr₂I₆Ni₁, the Ni atom is positioned over the hollow site, which corresponds to the lowest energy configuration. In Cr₂I₆Ni₃, the three Ni atoms are positioned over the single hollow site, and over the two Cr sites. Our calculations indicate that the partial coverage of CrI₃ monolayer with Ni retains the semiconducting nature of the parent compound, but results in a strong reduction of the energy band gap. At the same time, the full coverage of CrI₃ monolayer with Ni results in a metallic transition, with a highly spin-polarized (possibly half-metallic) electronic structure. The magnetic alignment of the CrI₃ monolayer with the deposited Ni is ferrimagnetic, due to the anti-aligned magnetic moments of Cr and Ni atoms. While the partial coverage of the CrI₃ monolayer with Ni has a moderate impact on the lattice parameter of the parent compound, full coverage by Ni results in a significant increase of the lattice constant. For both partial and full coverages, the lowest energy configuration corresponds to the Ni atoms being approximately aligned with the out-of-plane coordinate of the surface iodine layer. In addition, in the full coverage mode, the Cr layer exhibits a significant shift away from the Ni atoms, effectively “detaching” the Ni / I atomic layer from the rest of the cell.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"628 ","pages":"Article 173176"},"PeriodicalIF":2.5,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143941830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}