Related papers: Magnetic order in the computational 2D materials d…
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many…
We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its…
Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum computation. However, there are only a few such experimentally known materials. To help…
Charge-order-induced ferroelectrics display important technological applications in spintronics devices due to the possibility of magnetoelectric coupling and fast electronic switching. However, the list of known charge-order-induced…
An open problem in applied mathematics is to predict interesting molecules which are realistic targets for chemical synthesis. In this paper, we use a spin Hamiltonian-type model to predict molecular magnets (MMs) with magnetic moments that…
In a collinear magnet, the predominant magnetic moments are collectively aligned along a specific spatial orientation, and this alignment may yield intriguing phenomena such as spin orientation driven polarization. It is well known that…
Rare-earth monopnictides are a family of materials simultaneously displaying complex magnetism, strong electronic correlation, and topological band structure. The recently discovered emergent arc-like surface states in these materials have…
CrX$_3$ (X = Cl, Br, I) have the same crystal structure and Hamiltonian but different ligand spin-orbit coupling (SOC) constant $\lambda_X$, providing excellent material platform exploring for exotic two-dimensional (2D) spin orders. Their…
Molecular systems are materials that intersect with many different promising fields such as organic/molecular electronics and spintronics, organic magnetism and quantum computing1-7. Particularly, magnetism in organic materials is very…
Altermagnets host an array of magnetic multipoles, which are often visualized and studied in the reciprocal space. In the real space, the relative phase of the multipoles of the spin-density around atoms determines whether a system is an…
We report a comprehensive experimental and theoretical study of the quasi-one-dimensional quantum magnet CuNCN. Based on magnetization measurements above room temperature as well as muon spin rotation and electron spin resonance…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
The search for chiral magnetic textures in systems lacking spatial inversion symmetry has attracted a massive amount of interest in the recent years with the real space observation of novel exotic magnetic phases such as skyrmions lattices,…
We present a detailed powder and single crystal neutron diffraction study of the spin chain compound Ca3Co2O6. Below 25 K, the system orders magnetically with a modulated partially disordered antiferromagnetic structure. We give a…
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor…
We report a detailed examination the magnetic structure of anhydrous cupric chloride CuCl2 carried out by powder neutron diffraction, magnetic susceptibility and specific heat measurements on polycrystalline and single crystal samples as…
We report the electronic structure and magnetic ordering of the single molecule magnet [Mn$_{10}$O$_{4}$(2,2'-biphenoxide)$_{4}$Br$_{12}$]$^{4-}$ based on first-principles all-electron density-functional calculations. We find that two of…
The lack of inversion symmetry in the crystal lattice of magnetic materials gives rise to complex non-collinear spin orders through interactions of relativistic nature, resulting in interesting physical phenomena, such as emergent…
The low-temperature microscopic magnetic properties of the quasi-2D heavyfermion compound, CePt2In7 are investigated by using a positive muon-spin rotation and relaxation (?muSR) technique. Clear evidence for the formation of a commensurate…
The Heisenberg nearest neighbour antiferromagnet on the pyrochlore (3D) lattice is highly frustrated and does not order at low temperature where spin-spin correlations remain short ranged. Dzyaloshinsky-Moriya interactions (DMI) may be…