Related papers: Structure, electronic properties and magnetic tran…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
Using inelastic neutron scattering we measured the microscopic magnetic coupling associated with the ferromagnetic (FM) clusters of the ``colossal magnetoresistance'' (CMR) compound Pr$_{0.70}$Ca$_{0.30}$MnO$_3$. When the insulating to…
We report electronic and magnetic structure of arsenic-doped manganese clusters from density-functional theory using generalized gradient approximation for the exchange-correlation energy. We find that arsenic stabilizes manganese clusters,…
The interaction of a single manganese impurity with silicon is analyzed in a combined experimental and theoretical study of the electronic, magnetic, and structural properties of manganese-doped silicon clusters. The structural transition…
We investigate the magnetic properties of small transition metal clusters using a simple statistical model, which requires some input data from ab initio spin-density functional calculations. In our study we consider a thermodynamically…
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…
We describe a systematic study of the synthesis, microstructure and magnetization of hybrid ferromagnet-semiconductor nanomaterials comprised of MnAs nanoclusters embedded in a p-doped GaAs matrix. These samples are created during the in…
Transition metal compounds with complex crystal structures tend to demonstrate interesting magnetic coupling resulting in unusual magnetic properties. In this work, the structural and magnetic characterization of a single crystal of the…
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 $N = m+n \leq…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
We present a brief review of experimental and theoretical papers on studies of electron transport and magnetic properties in manganese-based compounds Mn$_2$YZ and Mn$_3$Z (Y = V, Cr, Fe, Co, Ni, etc.; Z = Al, Ge, Sn, Si, Pt, etc.). It has…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…
Structural, magnetic and magnetocaloric properties of Fe2P-based Mn-Fe-P-Si compounds were investigated. The study reveals a large magneto-elastic coupling that starts to develop in the paramagnetic state and grows when the ferromagnetic…
Electronic structure calculations, using the charge and spin self-consistent Korringa- Kohn-Rostoker (KKR) method, have been performed for several $R$Mn$X$ compounds ($R$ = Mg, Ca, Sr, Ba, Y; $X$ = Si, Ge) of the CeFeSi-type structure. The…
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…
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 study electromagnetic transition rates in the framework of the algebraic cluster model. The concept of shape-phase transitions is used to propose a mechanism that allows to have interband and intraband quadrupole transitions of…
Using first-principles density functional calculations, we have studied the magnetic ordering in pure Mn$_n$ ($n=2-$10, 13, 15, 19) and As@Mn$_n$ ($n=1-$10) clusters. Although, for both pure and doped manganese clusters, there exists many…
Electronic structures of 13-atom Rh clusters with three possible high-symmetry geometries are studied using the discrete-variational local-spin-density-functional method. The ground state is found to be the icosahedral structure, and a…