Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Previous works have controversially claimed near-room-temperature ferromagnetism in two-dimensional (2D) VSe, with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H) of 2D VSe are most likely due to the structural parameters being coupled to the magnetic properties. Specifically, both phases have a close lattice match and similar total energies, which makes it difficult to determine which phase is being observed experimentally. In this study, we used a combination of density functional theory, highly accurate diffusion Monte Carlo (DMC), and a surrogate Hessian line-search optimization technique to resolve the previously reported discrepancy in structural parameters and relative phase stability. With DMC accuracy, we determined the free-standing geometry of both phases and constructed a phase diagram. Our findings demonstrate the successes of the DMC method coupled with the surrogate Hessian structural optimization technique when applied to a 2D magnetic system.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.3c00497 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Continuous resonance Rayleigh scattering determination of titanium and iron ions using an FeO@MIP nanoprobe.
Anal Methods
September 2025
Key Laboratory of Ecology of Rare and Endangered Species and Environmental Protection (Guangxi Normal University), Ministry of Education, Guilin 541004, China.
A novel magnetic nanostructured molecularly imprinted polymer probe (FeO@MIP) was developed for the continuous detection of Ti/Fe. The synthesis employed 50 nm FeO nanoparticles as the core matrix, with Ti and Fe serving as template molecules. Functional monomers α-methylacrylic acid (MAA) and acrylamide (AM) were used, along with ethylene glycol dimethacrylate (EGDMA) as the crosslinking agent and 2,2'-azobisisobutyronitrile (AIBN) as the polymerization initiator, utilizing a microwave-assisted procedure.
View Article and Find Full Text PDFUnusual magnetic and transport properties of heavily disordered Mn-Zn-M (M = Ga and Sn) alloys with a β-Mn-type chiral structure.
Dalton Trans
September 2025
Department of Chemistry, IIT Kharagpur, Kharagpur, 721302, India.
The solid-solution alloys of Mn-Zn-Ga and Mn-Zn-Sn have been synthesized by a high-temperature method and structurally characterized by X-ray diffraction studies. The substitutional solid-solution alloys that crystallize in the chiral space group 432 or 432 adopt the A13-type structure (β-Mn). Similar to β-Mn, the 20 atoms in the cubic unit cell are distributed over 8 and 12 Wyckoff positions.
View Article and Find Full Text PDFEnhanced Curie temperature of ferromagnetic CrSBr by interfacial coupling with elemental two-dimensional ferroelectrics: triggering a new p-d super-exchange coupling path.
Phys Chem Chem Phys
September 2025
Tianjin Key Laboratory of Film Electronic & Communicate Devices, School of Integrated Circuit Science and Engineering, Tianjin University of Technology, Tianjin 300384, China.
Owing to their distinctive thickness and physical attributes, two-dimensional (2D) materials have exhibited considerable promise in the field of microelectronic devices. Notably, 2D magnetic materials that maintain long-range magnetic order and can be readily modulated by external fields have garnered substantial attention. However, CrSBr, despite being a 2D van der Waals (vdW) semiconducting magnet with an appropriate band gap and stability in air, faces significant hindrance for practical utilization due to its Curie temperature () of 146 K.
View Article and Find Full Text PDFTailoring the Magnetic Properties of 2D Metal-Organic Networks by Harnessing the Coordination Sphere.
Angew Chem Int Ed Engl
September 2025
Institution Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA Nanoscience), Madrid, 28049, Spain.
Achieving magnetic ordering in low-dimensional materials remains a key objective in the field of magnetism. Herein, coordination chemistry emerges as a powerful discipline to promote the stabilization of magnetism at the nanoscale. We present a thorough study of exemplary two-dimensional metal-organic nanoarchitectures synthesized on a Au(111) substrate, which are rationalized by using surface-science techniques and theoretical calculations.
View Article and Find Full Text PDFA Uniquely Structured Heteronuclear Cluster Cage with Anion-Templated Pentagons and Hexagons.
J Am Chem Soc
September 2025
Department of Chemistry and Key Laboratory of Rare Earth Chemistry of Guangdong Higher Education Institutes, Southern University of Science and Technology, Shenzhen 518055, China.
Constructing structurally sophisticated molecules with interesting properties is the goal of supramolecular chemistry. Herein, two heterometallic clusters, formulated respectively as [GdNi(μ-CO)(μ-NO)(μ-OH)(μ-OH)(μ-CO)(HO)]Cl·49HO·90MeOH (, H = -methyliminodiacetic acid) and [TbNi(μ-CO)(μ-NO)(μ-OH)(μ-OH)(HO)]Cl·50HO·130MeOH (), were obtained by the cohydrolysis of Ln (Ln = Gd, Tb) and Ni in the presence of H and triethylamine. The essentially isostructural cationic cluster cages are constructed by coexisting pentagons and hexagons whose formation is respectively templated by nitrate and oxalate ions.
View Article and Find Full Text PDF