Related papers: Structure and magnetism of disordered carbon
We investigate magnetism in amorphous carbon as suggested by the recently reported ferromagnetism in a new form of amorphous carbon. We use spin constrained first-principles simulations to obtain amorphous carbon structures with the desired…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
For face-centered cubic (fcc) and tetragonal (fct) iron a large number of magnetic configurations as a function of crystal structural parameters were studied by means of density functional theory. The stability of magnetic structures was…
We discuss different magnetic phenomena observed in carbon-based structures, in particular the diamagnetism, paramagnetism and ferromagnetism observed in graphite, disordered carbon, fullerenes and irradiated carbon structures.
The kinetics of aggregation in a monolayer of magnetic particles are studied using stochastic dynamics computer simulations. At low densities (<8% coverage) the equilibrium structure is made up of chains and rings; the primary mechanisms by…
The detailed analysis of the problem of possible magnetic behavior of the carbon-based structures was fulfilled to elucidate and resolve (at least partially) some unclear issues. It was the purpose of the present paper to look somewhat more…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped…
We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…
We investigated the crystal and magnetic structures of the spin-1/2 frustrated antiferromagnet Cu3Mo2O9 in which the spin system consists of antiferromagnetic chains and dimers. The space group at room temperature has been reported to be…
The iron carbide $Fe_3C$ is studied by the first-principle density functional theory. It is shown that the crystal structure with the carbon disposition in a prismatic environment has the lowest total energy and the highest energy of…
We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in the unit cell. The calculations are based on a systematic…
Polycrystalline samples of the half-metallic ferromagnet Heusler compound Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ($^{119}$Sn M\"ossbauer spectroscopy and…
In order to study a magnetic principle of carbon based materials, multiple spin state of zigzag edge modified graphene molecules are analyzed by the first principle density functional theory to select suitable modification element. Radical…
The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…
Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to determine: experiments are costly and specialized, while…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
Ferromagnetic polarons are self trapped states of an electron in a locally spin polarised environment. They occur close to the magnetic $T_c$ in low carrier density local moment magnets when the electron-spin coupling is comparable to the…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
Local aspects of magnetism of disordered FePt are investigated by ab initio fully relativistic full potential calculations, employing the supercell approach and the coherent potential approximation (CPA). The focus is on trends of the spin…