An atlas of endohedral Sc2S cluster fullerenes

Structural identification is a difficult task in the study of metallofullerenes, but understanding of the mechanism of formation of these structures is a pre-requisite for new high-yield synthetic methods. Here, systematic density functional theory calculations demonstrate that metal sulfide fullerenes Sc2S@Cn have similar cage geometries from C70 to C84 and form a close-knit family of structures related by Endo-Kroto insertion/extrusion of C2 units and Stone-Wales isomerization transformations. The stabilities predicted for favoured isomers by DFT calculations are in good agreement with available experimental observations, have implications for the formation of metallofullerenes, and will aid structural identification from within the combinatorially vast pool of conceivable isomers

Ising model on nonorientable surfaces: Exact solution for the Moebius strip and the Klein bottle

Closed-form expressions are obtained for the partition function of the Ising model on an M x N simple-quartic lattice embedded on a Moebius strip and a Klein bottle for finite M and N. The finite-size effects at criticality are analyzed and compared with those under cylindrical and toroidal boundary conditions. Our analysis confirms that the central charge is c=1/2.Comment: 8 pages, 3 eps figure

The Effect of Nitrided Layer on Antibacterial Properties for Biomedical Stainless Steel

AbstractPlasma nitriding of AISI type 303 austenitic stainless steel using microwave system at various input powers was conducted in present study. The nitrided layers were characterized via scanning electron microscopy, transmission electron microscopy and Vickers microhardness tester. The anti-bacterial property of this nitrided layer was also evaluated. The analytical results revealed the hardness of AISI type 303 stainless steel could be enhanced with nitriding process. The microstructure of the nitrided layer comprised of nitrogen-expanded γ phase. Bacterial test demonstrated the nitrided layer processed the excellent an ti-bacterial properties. The enhanced hardness and anti-bacterial properties make the nitrided AISI type 303 austenitic stainless steel the potential material in the biomedical applications

Wavefunction statistics in open chaotic billiards

We study the statistical properties of wavefunctions in a chaotic billiard that is opened up to the outside world. Upon increasing the openings, the billiard wavefunctions cross over from real to complex. Each wavefunction is characterized by a phase rigidity, which is itself a fluctuating quantity. We calculate the probability distribution of the phase rigidity and discuss how phase rigidity fluctuations cause long-range correlations of intensity and current density. We also find that phase rigidities for wavefunctions with different incoming wave boundary conditions are statistically correlated.Comment: 4 pages, RevTeX; 1 figur

Extended States in a One-dimensional Generalized Dimer Model

The transmission coefficient for a one dimensional system is given in terms of Chebyshev polynomials using the tight-binding model. This result is applied to a system composed of two impurities located between $N$ sites of a host lattice. It is found that the system has extended states for several values of the energy. Analytical expressions are given for the impurity site energy in terms of the electron's energy. The number of resonant states grows like the number of host sites between the impurities. This property makes the system interesting since it is a simple task to design a configuration with resonant energy very close to the Fermi level $E_F$.Comment: 4 pages, 3 figure

Spin state and phase competition in TbBaCo_{2}O_{5.5} and the lanthanide series LnBaCo_{2}O_{5+\delta} (0<=\delta<=1)

A clear physics picture of TbBaCo$_{2}$O$_{5.5}$ is revealed on the basis of density functional theory calculations. An antiferromagnetic (AFM) superexchange coupling between the almost high-spin Co$^{3+}$ ions competes with a ferromagnetic (FM) interaction mediated by both p-d exchange and double exchange, being responsible for the observed AFM-FM transition. And the metal-insulator transition is accompanied by an xy/xz orbital-ordering transition. Moreover, this picture can be generalized to the whole lanthanide series, and it is predicted that a few room-temperature magnetoresistance materials could be found in LnBa$_{1-x}$A$_{x}$Co$_{2}$O$_{5+\delta}$ (Ln=Ho,Er,Tm,Yb,Lu; A=Sr,Ca,Mg).Comment: 13 pages, 2 figures; to be published in Phys. Rev. B on 1st Sept. Title and Bylines are added to the revised versio

Electronic structure study of double perovskites A2A_{2}FeReO6_{6} (A=Ba,Sr,Ca) and Sr2M_{2}MMoO6_{6} (M=Cr,Mn,Fe,Co) by LSDA and LSDA+U

We have implemented a systematic LSDA and LSDA+U study of the double perovskites $A_{2}$FeReO$_{6}$ (A=Ba,Sr,Ca) and Sr$_{2}$$M$MoO$_{6}$ (M=Cr,Mn,Fe,Co) for understanding of their intriguing electronic and magnetic properties. The results suggest a ferrimagnetic (FiM) and half-metallic (HM) state of $A_{2}$FeReO$_{6}$ (A=Ba,Sr) due to a pdd-$\pi$ coupling between the down-spin Re$^{5+}$/Fe$^{3+}$ $t_{2g}$ orbitals via the intermediate O $2p_{\pi}$ ones, also a very similar FiM and HM state of Sr$_{2}$FeMoO$_{6}$. In contrast, a decreasing Fe $t_{2g}$ component at Fermi level ($E_{F}$) in the distorted Ca$_{2}$FeReO$_{6}$ partly accounts for its nonmetallic behavior, while a finite $pdd$-$\sigma$ coupling between the down-spin Re$^{5+}$/Fe$^{3+}$ $e_{g}$ orbitals being present at $E_{F}$ serves to stabilize its FiM state. For Sr$_{2}$CrMoO$_{6}$ compared with Sr$_{2}$FeMoO$_{6}$, the coupling between the down-spin Mo$^{5+}$/Cr$^{3+}$ $t_{2g}$ orbitals decreases as a noticeable shift up of the Cr$^{3+}$ 3d levels, which is likely responsible for the decreasing $T_{C}$ value and weak conductivity. Moreover, the calculated level distributions indicate a Mn$^{2+}$(Co$^{2+}$)/Mo$^{6+}$ ionic state in Sr$_{2}$MnMoO$_{6}$ (Sr$_{2}$CoMoO$_{6}$), in terms of which their antiferromagnetic insulating ground state can be interpreted. While orbital population analyses show that owing to strong intrinsic pd covalence effects, Sr$_{2}M$MoO$_{6}$ (M=Cr,Mn,Fe,Co) have nearly the same valence state combinations, as accounts for the similar M-independent spectral features observed in them.Comment: 21 pages, 3 figures. to be published in Phys. Rev. B on 15th Se

Higgs algebraic symmetry of screened system in a spherical geometry

The orbits and the dynamical symmetries for the screened Coulomb potentials and isotropic harmonic oscillators have been studied by Wu and Zeng [Z. B. Wu and J. Y. Zeng, Phys. Rev. A 62,032509 (2000)]. We find the similar properties in the responding systems in a spherical space, whose dynamical symmetries are described by Higgs Algebra. There exists a conserved aphelion and perihelion vector, which, together with angular momentum, constitute the generators of the geometrical symmetry group at the aphelia and perihelia points $(\dot{r}=0)$.Comment: 8 pages, 1 fi

Superconducting properties of RuSr2GdCu2O8 studied by SQUID magnetometry

For polycrystalline RuSr2GdCu2O8 (Ru-1212), distinct peaks have been reported in d.c. magnetization in the superconducting state of the sample. Sr2GdRuO6 (Sr-2116), the precursor for the preparation of Ru-1212, shows similar peaks in the same temperature regime. Based on measurements performed on both bulk and powdered samples of Ru-1212 and Sr-2116, we exclude the possibility, that the observed behavior of the magnetization of Ru-1212 is due to Sr-2116 impurities. The effect is related to the superconductivity of Ru-1212, but it is not an intrinsic property of this compound. We provide evidence that the observation of magnetization peaks in the superconducting state of Ru-1212 is due to flux motion generated by the movement of the sample in an inhomogeneous field, during the measurement in the SQUID magnetometer. We propose several tests, that help to decide, whether the features observed in a SQUID magnetization measurement of Ru-1212 represent a property of the compound or not.Comment: 22 pages, 9 figure

Kinetic energy driven superconductivity in doped cuprates

Within the t-J model, the mechanism of superconductivity in doped cuprates is studied based on the partial charge-spin separation fermion-spin theory. It is shown that dressed holons interact occurring directly through the kinetic energy by exchanging dressed spinon excitations, leading to a net attractive force between dressed holons, then the electron Cooper pairs originating from the dressed holon pairing state are due to the charge-spin recombination, and their condensation reveals the superconducting ground-state. The electron superconducting transition temperature is determined by the dressed holon pair transition temperature, and is proportional to the concentration of doped holes in the underdoped regime. With the common form of the electron Cooper pair, we also show that there is a coexistence of the electron Cooper pair and antiferromagnetic short-range correlation, and hence the antiferromagnetic short-range fluctuation can persist into the superconducting state. Our results are qualitatively consistent with experiments.Comment: 6 pages, Revtex, two figures are included, corrected typo