相关论文: A Density Functional Study of Magnetism in Bare Go…
We examine the possibility of probing superconductivity effects in metal nanoclusters via diamond magnetometry. Metal nanoclusters have been proposed as constitutive elements of high T$_c$ superconducting nanostructured materials.…
Magnetization, entropy and magnetocaloric properties of various geometrically frustrated tetrahedra-based Ising antiferromagnetic nanoclusters with corner-, edge-, and face-sharing topologies are studied by exact enumeration. It is found…
The evolution of the magnetic moment in iron clusters containing 20 to 400 atoms is investigated using first-principles numerical calculations based on density-functional theory and real-space pseudopotentials. Three families of clusters…
A new mechanism for reactivity of multiply twinned gold nanoparticles resulting from their inherently strained structure provides a further explanation of the surprising catalytic activity of small gold nanoparticles. Atomic defect…
We observe that an in-plane magnetic field ($B_{||}$) can induce an order of magnitude enhancement in the low temperature ($T$) resistivity ($\rho$) of metallic 2D holes in a narrow (10nm) GaAs quantum well. Moreover, we show the first…
We present the results of the density functional theory study of Co_n Mo_m nanoclusters with n+m=x and 2<=x<=6 atoms on the all-electron level using the generalized gradient approximation. The discussion of the properties of the pure cobalt…
Spin and orbital magnetic moments of cationic iron, cobalt, and nickel clusters have been determined from x-ray magnetic circular dichroism spectroscopy. In the size regime of $n = 10 - 15$ atoms, these clusters show strong ferromagnetism…
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…
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…
The magnetism of nanoparticles and thin films of wide-bandgap oxides that include no magnetic cations is an unsolved puzzle. Progress has been hampered both by the irreproducibility of much of the experimental data, and the lack of any…
The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…
The structural and magnetic properties of Co$_{18-m}$Cu$_m$ ($0\leq m\leq 18$) clusters are investigated with a genetic algorithm and a $spd$-band model Hamiltonian in the unrestricted Hartree-Hock approximation respectively. In general, Cu…
The occurence of spin-polarization at ZrO$_{2}$, Al$_{2}$O$_{3}$ and MgO surfaces is proved by means of \textit{ab-initio} calculations within the density functional theory. Large spin moments, as high as 1.56 $\mu_B$, develop at O-ended…
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…
The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…
The energetic ground state of gold clusters with up to 314 atoms consists of rather complicated geometries that have only a weak resemblance to the perfect icosahedra, decahedra and octahedra that are encountered for some magic numbers. The…
Nanoscale inhomogeneities and impurity clustering are often found to drastically affect the magnetic and transport properties in disordered/diluted systems, giving rise to rich and complex phenomena. However, the physics of these systems…
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…
Magnetic fields remain an enigmatic part of the content of galaxy clusters. Faraday rotation and depolarisation of extragalactic radio sources are useful probes, but the limited availability of polarised radio sources necessitates stacking…
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…