A study of the electronic properties of liquid alkali metals. A self--consistent approach

We study the electronic properties (density of states, conductivity and thermopower) of some nearly--free--electron systems: the liquid alkali metals and two liquid alloys, Li-Na and Na-K. The study has been performed within the self-consistent second order Renormalized Propagator Perturbation Expansion (RPE) for the self-energy. The input ionic pseudopotentials and static correlation functions are derived from the neutral pseudoatom method and the modified hypernetted chain theory of liquids, respectively. Reasonable agreement with experiment is found for Na, K, Rb and Na-K, whereas for Li and Cs and Li-Na the agreement is less satisfactoryComment: 14 pages, Latex, 1 figure, 1 tabl

Intrinsic peculiarities of real material realizations of a spin-1/2 kagome lattice

Spin-1/2 magnets with kagome geometry, being for years a generic object of theoretical investigations, have few real material realizations. Recently, a DFT-based microscopic model for two such materials, kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2, was presented [O. Janson, J. Richter and H. Rosner, arXiv:0806.1592]. Here, we focus on the intrinsic properties of real spin-1/2 kagome materials having influence on the magnetic ground state and the low-temperature excitations. We find that the values of exchange integrals are strongly dependent on O--H distance inside the hydroxyl groups, present in most spin-1/2 kagome compounds up to date. Besides the original kagome model, considering only the nearest neighbour exchange, we emphasize the crucial role of the exchange along the diagonals of the kagome lattice.Comment: 4 pages, 4 figures. A paper for the proceedings of the HFM 2008 conferenc

Thermodynamic Comparison and the Ideal Glass Transition of A Monatomic Systems Modeled as an Antiferromagnetic Ising Model on Husimi and Cubic Recursive Lattices of the Same Coordination Number

Two kinds of recursive lattices with the same coordination number but different unit cells (2-D square and 3-D cube) are constructed and the antiferromagnetic Ising model is solved exactly on them to study the stable and metastable states. The Ising model with multi-particle interactions is designed to represent a monatomic system or an alloy. Two solutions of the model exhibit the crystallization of liquid, and the ideal glass transition of supercooled liquid respectively. Based on the solutions, the thermodynamics on both lattices was examined. In particular, the free energy, energy, and entropy of the ideal glass, supercooled liquid, crystal, and liquid state of the model on each lattice were calculated and compared with each other. Interactions between particles farther away than the nearest neighbor distance are taken into consideration. The two lattices show comparable properties on the transition temperatures and the thermodynamic behaviors, which proves that both of them are practical to describe the regular 3-D case, while the different effects of the unit types are still obvious.Comment: 27 pages, 13 figure

Interchain interactions and magnetic properties of Li2CuO2

An effective Hamiltonian is constructed for an insulating cuprate with edge-sharing chains Li2CuO2.The Hamiltonian contains the nearest and next-nearest neighboring intrachain and zigzag-type interchain interactions.The values of the interactions are obtained from the analysis of the magnetic susceptibility, and this system is found to be described as coupled frustrated chains.We calculate the dynamical spin correlation function S(q,\omega) by using the exact diagonalization method, and show that the spectra of S(q,\omega) are characterized by the zigzag-type interchain interactions. The results of the recent inelastic neutron scattering experiment are discussed in the light of the calculated spectra.Comment: 4 pages, 3 figures, RevTe

Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys

Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for the systems are calculated by means of the Kubo-Greenwood formula. The extrapolated DC conductivities are in good agreement with the experimental data and reproduce the strong variation with the concentration. The maximum of conductivity is obtained, in agreement with experiment, near the equimolar composition. The strong variation of conductivity, ranging from almost semiconducting up to metallic behaviour, can be understood by an analysis of the densities-of-states.Comment: LaTex 6 pages and 2 figures, to appear in J.Phys. Cond. Ma

Elementary excitations, exchange interaction and spin-Peierls transition in CuGeO3_3

The microscopic description of the spin-Peierls transition in pure and doped CuGeO_3 is developed taking into account realistic details of crystal structure. It it shown that the presence of side-groups (here Ge) strongly influences superexchange along Cu-O-Cu path, making it antiferromagnetic. Nearest-neighbour and next-nearest neighbour exchange constants $J_{nn}$ and $J_{nnn}$ are calculated. Si doping effectively segments the CuO_2-chains leading to $J_{nn}(Si)\simeq0$ or even slightly ferromagnetic. Strong sensitivity of the exchange constants to Cu-O-Cu and (Cu-O-Cu)-Ge angles may be responsible for the spin-Peierls transition itself (``bond-bending mechanism'' of the transition). The nature of excitations in the isolated and coupled spin-Peierls chains is studied and it is shown that topological excitations (solitons) play crucial role. Such solitons appear in particular in doped systems (Cu_{1-x}Zn_xGeO_3, CuGe_{1-x}Si_xO_3) which can explain the $T_{SP}(x)$ phase diagram.Comment: 7 pages, revtex, 7 Postscript figure

Ab initio simulations of liquid NaSn alloys: Zintl anions and network formation

Using the Car-Parrinello technique, ab initio molecular dynamics simulations are performed for liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80 % sodium). The obtained structure factors agree well with the data from neutron scattering experiments. The measured prepeak in the structure factor is reproduced qualitatively for most compositions. The calculated and measured positions of all peaks show the same trend as function of the composition.\\ The dynamic simulations also yield information about the formation and stability of Sn$_4$ clusters (Zintl anions) in the liquid. In our simulations of compositions with 50 and 57 % sodium we observe the formation of networks of tin atoms. Thus, isolated tin clusters are not stable in such liquids. For the composition with 20 % tin only isolated atoms or dimers of tin appear, ``octet compounds'' of one Sn atom surrounded by 4 Na atoms are not observed.Comment: 12 pages, Latex, 3 Figures on reques