Related papers: Defect-induced ferromagnetism in fullerenes
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
We consider theoretically the possibility of coexisting ferroelectric and metallic altermagnetic order, which has recently been predicted in insulating and semiconducting systems via ab initio calculations. Solving self-consistently a…
Ferromagnetism is most common in transition metal compounds but may also arise in low-density two-dimensional electron systems, with signatures observed in silicon, III-V semiconductor systems, and graphene moir\'e heterostructures. Here we…
Evidence of flat-band magnetism and half-metallicity in compressed twisted bilayer graphene is provided with first-principles calculations. We show that dynamic band-structure engineering in twisted bilayer graphene is possible by…
We present density functional theory calculations of the binding energies of one, two and three fluorine adatoms on the same side of monolayer graphene. We show that fluorine dimers on graphene in a spin-singlet state are stable against…
Multilayer graphene with rhombohedral and Bernal stacking are supposed to be metallic, as predicted by density functional theory calculations using semi-local functionals. However recent angular resolved photoemission and transport data…
The discovery of the C60 fullerene opened new horizons to design carbon nanostructures with targeted electronic structure as well as transport and optical properties. For example, endohedral 12C60 molecules were proposed as candidates for…
A combinatorial approach is employed to investigate the atomic and electronic structures of a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the vacancy is just a metastable state representing a local…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…
Engineering all fundamental magnetic phases within a single material platform would mark a significant milestone in materials science and spintronics, reducing complexity and costs in device fabrication by eliminating the need for…
Due to the weak spin-orbit interaction and the peculiar relativistic dispersion in graphene, there are exciting proposals to build spin qubits in graphene nanoribbons with armchair boundaries. However, the mutual interactions between…
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…
We found, using density-functional theory calculations within the generalized gradient approximation, that Cs$_2$AgF$_4$ is stabilized in the insulating orthorhombic phase rather than in the metallic tetragonal phase. The lattice distortion…
Most previous investigations have shown that the surface of a ferromagnetic material may have antiferromagnetic tendencies. However, experimentally the opposite effect has been recently observed: ferromagnetism appears in some nano-sized…
The origin of strain-induced ferromagnetism, which is robust regardless of the type and degree of strain in LaCoO3 (LCO) thin films, is enigmatic despite intensive research efforts over the past decade. Here, by combining scanning…
Altermagnetism defies conventional classifications of collinear magnetic phases, standing apart from ferromagnetism and antiferromagnetism with its unique combination of spin-dependent symmetries, net-zero magnetization, and anomalous Hall…
Lightly-doped rhombohedral multilayer graphene has recently emerged as one of the most promising material platforms for exploring electronic phases driven by strong Coulomb interactions and non-trivial band topology. This review highlights…
The models of endofullerenes C60 and C82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C60 is a bound system with positive binding energy while…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…