Related papers: Structure and magnetism of disordered carbon
The effect of different surface defects on the atomic and electronic structures of cubic $\beta$-SiC(110) surface are studied by means of a first principles calculation based on Density Functional Theory using the SIESTA code. In the…
The magnetic structure is crucial in determining the physical properties inherent in magnetic compounds. We present an adequate descriptor for magnetic structure with proper magnetic symmetry and high discrimination performance, which does…
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
A perpendicular ion drift is investigated as a mechanism for the generation of magnetic field structures in a highly collisional dusty plasma. The basic dissipation mechanism is assumed to be the dust-neutrals momentum exchange, so that…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…
Resistivity, magnetic susceptibility, neutron scattering and x-ray crystallography measurements were used to study the evolution of magnetic order and crystallographic structure in single-crystal samples of the Ba1-xSrxFe2As2 and…
The advancement of machine learning technologies has revolutionized the search and optimization of material properties. These algorithms often rely on theoretical calculations, such as density functional theory (DFT), for data inputs and…
We report structure formation in submonolayers of magnetic microparticles subjected to periodic electrostatic and magnetic excitations. Depending on the excitation parameters, we observe the formation of a rich variety of structures:…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
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…
Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…
We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
We use ab initio spin-polarized density functional theory to study the magnetic order in a Kagom\'e-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl radicals polymerized into a nanoporous, graphene-like…
Altermagnetism, as an unconventional antiferromagnetism, exhibits collinear-compensated magnetic order in real space and spin-splitting band structure in reciprocal space. In this work, we propose a general approach to generating…
The development of permanent magnets containing less or no rare-earth elements is linked to profound knowledge of the coercivity mechanism. Prerequisites for a promising permanent magnet material are a high spontaneous magnetization and a…
The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that $\beta$-Ti$_{6}$Sn$_{5}$ is very close to ferromagnetic…