Effective action for the Kondo lattice model. New approach for S=1/2

In the partition function of the Kondo lattice, spin matrices are exactly replaced by bilinear combinations of Fermi operators with the purely imaginary chemical potential lambda=-i.pi.T/2 (Popov representation). This new representation of spin operators allows one to introduce new Green's functions with Matsubara frequencies 2.pi.T(n+1/4) for S=1/2. A simple temperature diagram technique is constructed with the path integral method. This technique is standard and does not contain the complicated combinatoric rules characteristic of most of the known variants of the diagram techniques for spin systems. The effective action for the almost antiferromagnetic Kondo lattice is derived.Comment: 7 pages, Proceedings of SCES98/Paris; one reference adde

Understanding the Heavy Fermion Phenomenology from Microscopic Model

We solve the 3D periodic Anderson model via two impurity DMFT. We obtain the temperature v.s. hybridization phase diagram. In approaching the quantum critical point (QCP) both the Neel and lattice Kondo temperatures decrease and they do not cross at the lowest temperature we reached. While strong ferromagnetic spin fluctuation on the Kondo side is observed, our result indicates the critical static spin susceptibility is local in space at the QCP. We observe in the crossover region logarithmic temperature dependence in the specific heat coefficient and spin susceptibility

Enhancement of superconductive critical temperatures in almost empty or full bands in two dimensions: possible relevance to beta-HfNCl, C60 and MgB2

We examine possibility of enhancement of superconductive critical temperature in two-dimensions. The weak coupling BCS theory is applied, especially when the Fermi level is near the edges of the electronic bands. The attractive interaction depends on ${\bf k}$ due to screening. The density of states(DOS) does not have a peak near the bottom of the band, but $k$-dependent contribution to DOS (electron density on the Fermi surface) has a diverging peak at the bottom or top. These features lead to significant enhancement of the critical temperatures. The results are qualitatively consistent with the superconductive behaviors of HfNCl (\Tc \le 25K) and ZrNCl(\Tc \le 15K), C$_{60}$ with a field-effect transistor configuration (\Tc = 52K), and MgB$_2$ (\Tc \approx 40K) which have the unexpectedly high superconductive critical transition temperatures.Comment: 5 pages,4 figure

Glass Model, Hubbard Model and High-Temperature Superconductivity

In this paper we revisit the glass model describing the macroscopic behavior of the High-Temperature superconductors. We link the glass model at the microscopic level to the striped phase phenomenon, recently discussed widely. The size of the striped phase domains is consistent with earlier predictions of the glass model when it was introduced for High-Temperature Superconductivity in 1987. In an additional step we use the Hubbard model to describe the microscopic mechanism for d-wave pairing within these finite size stripes. We discuss the implications for superconducting correlations of Hubbard model, which are much higher for stripes than for squares, for finite size scaling, and for the new view of the glass model picture.Comment: 7 pages, 7 figures (included), LaTex using Revtex, accepted by Int. J. Mod. Phys.

Nature of Chemisorption on Titanium Carbide and Nitride

Extensive density-functional calculations are performed to understand atomic chemisorption on the TiC(111) and TiN(111) surfaces, in particular the calculated pyramid-shaped trends in the adsorption energies for second- and third-period adatoms. Our previously proposed concerted-coupling model for chemisorption on TiC(111) is tested against new results for adsorption on TiN(111) and found to apply on this surface as well, thus reflecting both similarities and differences in electronic structure between the two compounds.Comment: 7 pages, 4 figures, conference proceeding presented at IWSP-2005 (Polanica Zdoj, Poland, 2005), submitted to Surf. Sci. (2005

Symplectic quaternion scheme for biophysical molecular dynamics

Massively parallel biophysical molecular dynamics simulations, coupled with efficient methods, promise to open biologically significant time scales for study. In order to promote efficient fine-grained parallel algorithms with low communication overhead, the fast degrees of freedom in these complex systems can be divided into sets of rigid bodies. Here, a novel Hamiltonian form of a minimal, nonsingular representation of rigid body rotations, the unit quaternion, is derived, and a corresponding reversible, symplectic integrator is presented. The novel technique performs very well on both model and biophysical problems in accord with a formal theoretical analysis given within, which gives an explicit condition for an integrator to possess a conserved quantity, an explicit expression for the conserved quantity of a symplectic integrator, the latter following and in accord with Calvo and Sanz-Sarna, Numerical Hamiltonian Problems (1994), and extension of the explicit expression to general systems with a flat phase space

Parallelization of the exact diagonalization of the t-t'-Hubbard model

We present a new parallel algorithm for the exact diagonalization of the $t-t'$-Hubbard model with the Lanczos-method. By invoking a new scheme of labeling the states we were able to obtain a speedup of up to four on 16 nodes of an IBM SP2 for the calculation of the ground state energy and an almost linear speedup for the calculation of the correlation functions. Using this algorithm we performed an extensive study of the influence of the next-nearest hopping parameter $t'$ in the $t-t'$-Hubbard model on ground state energy and the superconducting correlation functions for both attractive and repulsive interaction.Comment: 18 Pages, 1 table, 8 figures, Latex uses revtex, submitted to Comp. Phys. Com

Extended Dynamical Mean Field Theory Study of the Periodic Anderson Model

We investigate the competition of the Kondo and the RKKY interactions in heavy fermion systems. We solve a periodic Anderson model using Extended Dynamical Mean Field Theory (EDMFT) with QMC. We monitor simultaneously the evolution of the electronic and magnetic properties. As the RKKY coupling increases the heavy fermion quasiparticle unbinds and a local moment forms. At a critical RKKY coupling there is an onset of magnetic order. Within EDMFT the two transitions occur at different points and the disapparence of the magnetism is not described by a local quantum critical point.Comment: 4 pages, 4 figure

Anomalous Pressure Dependence of Kadowaki-Woods ratio and Crystal Field Effects in Mixed-valence YbInCu4

The mixed-valence (MV) compound YbInCu4 was investigated by electrical resistivity and ac specific heat at low temperatures and high pressures. At atmospheric pressure, its Kadowaki-Woods (KW) ratio, A/\gamma ^2, is 16 times smaller than the universal value R_{KW}(=1.0 x 10^-5 \mu \Omega cm mol^2 K^2 mJ^-2), but sharply increases to 16.5R_{KW} at 27 kbar. The pressure-induced change in the KW ratio and deviation from R_{KW} are analyzed in terms of the change in f-orbital degeneracy N and carrier density n. This analysis is further supported by a dramatic change in residual resistivity \rho_0 near 25 kbar, where \rho_0 jumps by a factor of 7.Comment: 4pages, 3figure