Related papers: Structure and magnetism of disordered carbon
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary…
We present a new way of nano-engineering graphene using defect domains. These regions have ring structures that depart from the usual honeycomb lattice, though each carbon atom still has three nearest neighbors. A set of stable domain…
The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given…
In order to explain room-temperature ferromagnetism of graphite-like materials, this paper offers a new magnetic counting rule of radical carbon zigzag edge nano graphene. Multiple spin state analysis based on a density function theory…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Ordered mechanical systems typically have one or only a few stable rest configurations, and hence are not considered useful for encoding memory. Multistable and history-dependent responses usually emerge from quenched disorder, for example…
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. For $N = m+n \leq…
A detailed theoretical study on the electronic structure and magnetic properties of half-metallic ferromagnet CrO$_2$ was carried out by means of relativistic full-potential linear muffin-tin orbital method within the generalized gradient…
We have searched nearly 40,000 inorganic solids in the Inorganic Crystal Structural Database to identify compounds containing a transition metal or rare earth kagom\'e sublattice, a geometrically magnetically frustrated lattice, ultimately…
Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…
Magnetic structures and spin excitations are studied across the phase diagram of the geometrically frustrated S = 3/2 quantum antiferromagnet Cs2CoBr4 in magnetic fields applied along the magnetic easy axis, using neutron diffraction,…
The interplay between structural and magnetic properties of nanostructured magnetic materials allows to realize unconventional magnetic effects, which results in a demand for experimental techniques to determine the magnetization profile…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
(Abridged) We present a series of decaying turbulence simulations that represent a cluster-forming clump within a molecular cloud, investigating the role of magnetic fields on the formation of potential star-forming cores. We present an…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…
Recent discoveries of multi-\textbf{Q} magnetic structures in centrosymmetric compounds have stimulated growing interest in their microscopic origin and observable properties. Here, we calculate the dynamical magnetic structure factor for a…
Five new algorithms were proposed in order to optimize well conditioning of structural matrices. Along with decreasing the size and duration of analyses, minimizing analytical errors is a critical factor in the optimal computer analysis of…
In order to study a possible magnetic proximity effect in magnetite-carbon structures, we have performed magnetization measurements of graphite-magnetite composites with different mass ratios as well as the measurement of the…