相关论文: Evolution of electronic and ionic structure of Mg-…
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…
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of plasmonic catalyst materials has traditionally focused on…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
The properties of electrons in magnetically ordered crystals are of interest both from the viewpoint of realizing novel topological phases, such as magnetic Weyl semimetals, and from the applications perspective of creating energy-efficient…
Atomic clusters presents an isolated system that models the bulk materials whose mechanism of HHG remains uncertain, and a promising medium to produce HHG beyond the limited conversion efficiency for gaseous atoms. Here we reveal that the…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
In this paper, we have considered the mechanical stability of a jellium system in the presence of spin degrees of freedom and have generalized the stabilized jellium model, introduced by J. P. Perdew, H. Q. Tran, and E. D. Smith [Phys. Rev.…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
After some introductory comments relating to antiferromagnetism of crystalline O_2, and brief remarks on the geometry of ozone, Hartree-Fock (HF) theory plus second-order Moller-Plesset (MP2) corrections are used to predict the nuclear…
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…
Formation, stability patterns, and decay channels of silver dianionic and gold trianionic clusters are investigated with Penning-trap experiments and a shell-correction method including shape deformations. The theoretical predictions…
The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…
Recent X-ray observations of galaxy clusters show that the distribution of intra-cluster medium (ICM) metallicity is remarkably uniform in space and time. In this paper, we analyse a large sample of simulated objects, from poor groups to…
The metal content of clusters of galaxies and its relation to their stellar content is revisited making use of a cluster sample for which all four basic parameters are homogeneously measured within consistent radii, namely core-excised…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…