相关论文: Magnetic structure of Fe, Mn, and Cr clusters supp…

It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…

We study the magnetic properties of small Mn ring shaped clusters on a Pt(111) surface in the framework of density functional theory. We find that the Mn atoms possess large magnetic moments, of the order of 4uB/atom, and have dominating…

We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…

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…

We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic…

A combined experimental, using X-ray Magnetic Circular Dichroism and theoretical investigation, using full-potential Korringa-Kohn-Rostoker (KKR) Green function method, is carried out to study the spin structure of small magnetic Cr…

Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentials and subsequent refinement at the density functional…

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…

We report an unusual evolution of structure and magnetism in stoichiometric MnO clusters based on an extensive and unbiased search through the potential energy surface within density functional theory. The smaller clusters, containing up to…

Using first-principles calculations, we study the occurrence of non-collinear magnetic order in monatomic Mn chains. First, we focus on freestanding Mn chains and demonstrate that they exhibit a pronounced non-collinear ground state in a…

A new computational scheme is presented based on a combination of the conjugate gradient and the Newton-Raphson method to self-consistently minimize the energy within spin-density functional theory, thus to identify the ground state…

How does magnetism behave when the physical dimension is reduced to the size of nanostructures? The multiplicity of magnetic states in these systems can be very rich, in that their properties depend on the atomic species, the cluster size,…

We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the…

We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always preferred, but that antiferromagnetic and non-collinear…

We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always preferred, but that antiferromagnetic and non-collinear…

We use first-principles calculations based on density functional theory to investigate the magnetic exchange interaction of Fe clusters on Rh(111) and Ru(0001). We consider dimers, trimers, tetramers, and pentamers of different shape in fcc…

We present ab-initio calculations of the electronic structure of small Fe clusters (1-9 atoms) on Ni(001), Ni(111), Cu(001) and Cu(111) surfaces. Emphasis is given on the spin moments, and their dependence on cluster size and shape. We…

We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…

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…

Based on Monte-Carlo simulations, the stable magnetization configurations of an antiferromagnet on a quasiperiodic tiling are derived theoretically. The exchange coupling is assumed to decrease exponentially with the distance between…