Related papers: Structure and Magnetism of Neutral and Anionic Pal…
The structural properties of BiMn$O_3$ were determined from neutron powder diffraction data as a function of temperature and magnetic field. The structure at all temperatures was found to be centrosymmetric with space group $C2/c$, which is…
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic…
We report on the origin of ferromagnetic like behaviour observed for 2.4 nm size Pd nanoparticles. Localised magnetic moments on metallic surfaces have been recently shown to induce orbital motion of the itinerant electrons via spin-orbit…
Ground-state and magnetocaloric properties of a double-tetrahedral chain, in which nodal lattice sites occupied by the localized Ising spins regularly alternate with triangular clusters half filled with mobile electrons, are exactly…
The magnetic behavior of single-crystal Ho$_2$PdSi$_3$, crystallizing in an AlB$_2$-derived hexagonal structure, is investigated by magnetic susceptibility ($\chi$) and electrical resistivity ($\rho$) measurements along two directions.…
Binding energies, quadrupole deformation parameters, spins and parities of the neutron-deficient odd $Z=N+1$ nuclei in the $A\sim 80$ region are calculated in the relativistic mean field approximation. The ground-state and low-lying…
For 4$d^1$ and 5$d^1$ spin-orbit-coupled electron configurations, the notion of nonmagnetic j=3/2 quartet ground state discussed in classical textbooks is at odds with the observed variety of magnetic properties. Here we throw fresh light…
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…
We present the results of microscopic investigations of antiferromagnetic CeNiGe$_3$, using neutron powder diffraction (NPD), inelastic neutron scattering (INS), and muon spin relaxation ($\mu$SR) measurements. CeNiGe$_3$ crystallizes in a…
We report on the first example of quantum coherence between the spins of muons and quadrupolar nuclei. We observe this effect in vanadium intermetallic compounds which adopt the A15 crystal structure, and whose members include all…
Using exact optimization methods, we find all of the ground states of +/- h random-field Ising magnets (RFIM) and of dilute antiferromagnets in a field (DAFF). The degenerate ground states are usually composed of isolated clusters…
Monodispersed strontium titanate nanoparticles were prepared and studied in detail. It is found that ~10 nm as-prepared stoichiometric nanoparticles are in a polar structural state (with possibly ferroelectric properties) over a broad…
Entanglement of spin and orbital degrees of freedom, via relativistic spin-orbit coupling, in 4$d$ transition metal oxides can give rise to a variety of novel quantum phases. A previous study of mixed 3$d$-4$d$ quasi-1D spin-chain oxide…
The effects of the spin and lattice degrees of freedom on the electronic structure of M1 vanadium dioxide are explored using a quasiparticle description. Contraction of the inter-vanadium spacing of the Peierls pairings stabilizes bonding…
Based on first-principles simulations, the structural stability and magnetic uniformity of Pt13 nanoparticles encapsulated in a NaY zeolite were investigated. Among 50 stable isomers in the gas phase, only 15 could be accommodated into a…
The understanding of clustering aspects at the ground state of nuclei and in fast rotating ones within the framework of covariant density functional theory has been reviewed and reanalyzed. The appearance of many exotic nuclear shapes in…
Magnetic anisotropy is essential for stabilizing two-dimensional (2D) magnetism, which has significant applications in spintronics and the advancement of fundamental physics. In this work, we examine the electronic structure and magnetic…
We report an \emph{ab inito} investigation on the ground-state atomic configuration, electronic structures, magnetic and spin-dependent transport properties of Mn-doped Au$_{25}$ nanoclusters protected by thiolate. It is found that the most…
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…
We present a comprehensive study of the magnetic properties of Sr$_{3-x}$Y$_{x}$(Fe$_{1.25}$Ni$_{0.75}$)O$_{7-\delta}$ ($0 \leq x \leq 0.75$). Experimentally, the magnetic properties are investigated using superconducting quantum…