Related papers: Frustrated magnetic interactions in a cyclacene cr…
We provide a comprehensive theory of magnetic phases in two-dimensional triangulene crystals, using both Hubbard model and density functional theory (DFT) calculations. We consider centrosymmetric and non-centrosymmetric triangulene…
Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
Using density functional theory with added on-site interactions (DFT+U), we study the electronic structure of bulk, monolayer, and bilayer of the layered transition-metal dichalcogenide $1T-TaS_2$. We show that a two-dimensional…
We employ density functional theory to study in detail the crystallization of super-paramagnetic particles in two dimensions under the influence of an external magnetic field that lies perpendicular to the confining plane. The field induces…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Magnetic order in most materials occurs when magnetic ions with finite moments in a crystalline lattice arrange in a particular pattern below the ordering temperature determined by exchange interactions between the ions. However, when the…
We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…
Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
For more than a century, electricity and magnetism have been believed to always exhibit inextricable link due to the symmetry in electromagnetism. At the interface, polar groups that have polar charges, are indispensable to be considered,…
Rare-earth (RE) atoms on top of 2D materials represent an interesting platform with the prospect of tailoring the magnetic anisotropy for practical applications. Here, we investigate the ground state and magnetic properties of selected…
Based on classical density functional theory (DFT), we investigate the demixing phase transition of a two-dimensional, binary Heisenberg fluid mixture. The particles in the mixture are modeled as Gaussian soft spheres, where one component…
In this paper, we examine the properties of spin-polarized interfaces consisting of single-molecule magnet bis(cyclopentadienyl)cobalt(II) (cobaltocene) and two-dimensional magnetic materials, semiconducting CrI$_3$ and metallic…
Large-spin two-dimensional magnets are generally expected to develop conventional long-range order once the dominant exchange scale becomes appreciable. The layered spin-$3/2$ maple-leaf compound Na$_2$Mn$_3$O$_7$ defies this expectation:…
An analytical and numerical study of the one-dimensional double and super-exchange model is presented. A phase separation between ferromagnetic and anti-ferromagnetic phases occurs at low super-exchange interaction energy. When the…
We study crystal melting in two-dimensional antiferromagnets, by analyzing the statistical mechanics of the six-state clock model on a lattice in which defects (dislocations and disclinations) are allowed to appear. We show that the…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…
The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [Ovcharenko et al., Russ. Chem. Bull. 53, 2406 (2004)], is calculated from first principles within the density functional theory…