Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties

Based on a numerical ab initio study, we discuss a structure model for a broad boron sheet, which is the analog of a single graphite sheet, and the precursor of boron nanotubes. The sheet has linear chains of sp hybridized sigma bonds lying only along its armchair direction, a high stiffness, and anisotropic bonds properties. The puckering of the sheet is explained as a mechanism to stabilize the sp sigma bonds. The anisotropic bond properties of the boron sheet lead to a two-dimensional reference lattice structure, which is rectangular rather than triangular. As a consequence the chiral angles of related boron nanotubes range from 0 to 90 degrees. Given the electronic properties of the boron sheets, we demonstrate that all of the related boron nanotubes are metallic, irrespective of their radius and chiral angle, and we also postulate the existence of helical currents in ideal chiral nanotubes. Furthermore, we show that the strain energy of boron nanotubes will depend on their radii, as well as on their chiral angles. This is a rather unique property among nanotubular systems, and it could be the basis of a different type of structure control within nanotechnology.Comment: 16 pages, 17 figures, 2 tables, Versions: v1=preview, v2=first final, v3=minor corrections, v4=document slightly reworke

Vacancy complexes with oversized impurities in Si and Ge

In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and the vacancy split into two half vacancies on the neighboring sites. Within the framework of density-functional theory we use two complementary ab initio methods, the pseudopotential plane wave (PPW) method and the all-electron Kohn-Korringa-Rostoker (KKR) method, to investigate the structure of vacancy complexes with 11 different sp-impurities. For the case of Sn in Si, we confirm the split configuration and obtain good agreement with EPR data of Watkins. In general we find that all impurities of the 5sp and 6sp series in Si and Ge prefer the split-vacancy configuration, with an energy gain of 0.5 to 1 eV compared to the substitutional complex. On the other hand, impurities of the 3sp and 4sp series form a (slightly distorted) substitutional complex. Al impurities show an exception from this rule, forming a split complex in Si and a strongly distorted substitutional complex in Ge. We find a strong correlation of these data with the size of the isolated impurities, being defined via the lattice relaxations of the nearest neighbors.Comment: 8 pages, 4 bw figure

Application of the Cluster Variation Method to Spin Ice Systems on the Pyrochlore Lattice

The cactus approximation in the cluster variation method is applied to the spin ice system with nearest neighbor ferromagnetic coupling. The temperature dependences of the entropy and the specific heat show qualitatively good agreement with those observed by Monte Carlo simulations and experiments, and the Pauling value is reproduced for the residual entropy. The analytic expression of the q-dependent magnetic susceptibility is obtained, from which the absence of magnetic phase transition is confirmed. The neutron scattering pattern is also evaluated and found to be consistent with that obtained from Monte Carlo simulations.Comment: 8 pages, 7 figure

Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains

We study the quasiparticle band structure of isolated, infinite HF and HCl bent (zigzag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic models of the corresponding three-dimensional crystalline solids. To describe the isolated monomers and the chains, we set out from the Hartree-Fock approximation, harnessing the advanced Green's function methods "local molecular orbital algebraic diagrammatic construction" (ADC) scheme and "local crystal orbital ADC" (CO-ADC) in a strict second order approximation, ADC(2,2) and CO-ADC(2,2), respectively, to account for electron correlations. The configuration space of the periodic correlation calculations is found to converge rapidly only requiring nearest-neighbor contributions to be regarded. Although electron correlations cause a pronounced shift of the quasiparticle band structure of the chains with respect to the Hartree-Fock result, the bandwidth essentially remains unaltered in contrast to, e.g., covalently bound compounds.Comment: 11 pages, 6 figures, 6 tables, RevTeX4, corrected typoe

Condensation of a tetrahedra rigid-body libration mode in HoBaCo4O7 : the origin of phase transition at 355 K

Rietveld profiles, Moessbauer spectra and x-ray absorption fine structure (XAFS) were analyzed through the structural phase transition at Ts = 355 K in HoBaCo4O7. Excess of the oxygen content over O7 was avoided via annealing the samples in argon flow at 600 degree C. Space groups (S.G.) Pbn21c and P63mc were used to refine the structure parameters in the low- and high-temperature phases, respectively. Additionally, the Cmc21 symmetry was considered as a concurrent model of structure of the low-temperature phase. In the high-temperature phase, severe anisotropy of thermal motion of the major part of the oxygen atoms was observed. This anisotropic motion turns to be quenched as the sample is cooled below Ts. The variation of quadrupole splitting near Ts is not similar to a steplike anomaly frequently seen at the charge-ordering transition. We observe instead a dip-like anomaly of the average quadrupole splitting near Ts. Narrow distribution of the electric field gradient (EFG) over different cobalt sites is observed and explained on the basis of point-charge model. XAFS spectra show no evidence of significant difference between YBaCo4O7 (T > Ts) and HoBaCo4O7 (T < Ts). The origin of the transition at Ts is ascribed to the condensation of the libration phonon mode associated with the rigid-body rotational movements of the starlike tetrahedral units, the building blocks of kagome network. It is shown that the condensation of the libration mode is not compatible with translation symmetry for the hexagonal S.G., but compatible for the orthorhombic S.G. The orthorhombic lattice parameters and EFG components (Vxx, Vyy, Vzz) vary smoothly with temperature at approaching Ts and closely follow each other.Comment: 13 figure

Microscopic dynamics and relaxation processes in liquid Hydrogen Fluoride

Inelastic x-ray scattering and Brillouin light scattering measurements of the dynamic structure factor of liquid hydrogen fluoride have been performed in the temperature range$T=214\div 283 K$. The data, analysed using a viscoelastic model with a two timescale memory function, show a positive dispersion of the sound velocity $c(Q)$ between the low frequency value $c_0(Q)$ and the high frequency value $c_{\infty \alpha}(Q)$. This finding confirms the existence of a structural ($\alpha$) relaxation directly related to the dynamical organization of the hydrogen bonds network of the system. The activation energy $E_a$ of the process has been extracted by the analysis of the temperature behavior of the relaxation time $\tau_\alpha(T)$ that follows an Arrhenius law. The obtained value for $E_a$, when compared with that observed in another hydrogen bond liquid as water, suggests that the main parameter governing the $\alpha$-relaxation process is the number of the hydrogen bonds per molecule.Comment: 9 pages and 12 figure

Dipolar Interactions and Origin of Spin Ice in Ising Pyrochlore Magnets

Recent experiments suggest that the Ising pyrochlore magnets ${\rm Ho_{2}Ti_{2}O_{7}}$ and ${\rm Dy_{2}Ti_{2}O_{7}}$ display qualitative properties of the spin ice model proposed by Harris {\it et al.} \prl {\bf 79}, 2554 (1997). We discuss the dipolar energy scale present in both these materials and consider how they can display spin ice behavior {\it despite} the presence of long range interactions. Specifically, we present numerical simulations and a mean field analysis of pyrochlore Ising systems in the presence of nearest neighbor exchange and long range dipolar interactions. We find that two possible phases can occur, a long range ordered antiferromagnetic one and the other dominated by spin ice features. Our quantitative theory is in very good agreement with experimental data on both ${\rm Ho_{2}Ti_{2}O_{7}}$ and ${\rm Dy_{2}Ti_{2}O_{7}}$. We suggest that the nearest neighbor exchange in ${\rm Dy_{2}Ti_{2}O_{7}}$ is {\it antiferromagnetic} and that spin ice behavior is induced by long range dipolar interactions.Comment: 4 postscript figures included. Submitted to Physical Review Letters Contact: [email protected]

Ground State Entropy of Potts Antiferromagnets: Bounds, Series, and Monte Carlo Measurements

We report several results concerning $W(\Lambda,q)=\exp(S_0/k_B)$, the exponent of the ground state entropy of the Potts antiferromagnet on a lattice $\Lambda$. First, we improve our previous rigorous lower bound on $W(hc,q)$ for the honeycomb (hc) lattice and find that it is extremely accurate; it agrees to the first eleven terms with the large-$q$ series for $W(hc,q)$. Second, we investigate the heteropolygonal Archimedean $4 \cdot 8^2$ lattice, derive a rigorous lower bound, on $W(4 \cdot 8^2,q)$, and calculate the large-$q$ series for this function to $O(y^{12})$ where $y=1/(q-1)$. Remarkably, these agree exactly to all thirteen terms calculated. We also report Monte Carlo measurements, and find that these are very close to our lower bound and series. Third, we study the effect of non-nearest-neighbor couplings, focusing on the square lattice with next-nearest-neighbor bonds.Comment: 13 pages, Latex, to appear in Phys. Rev.

Exact T=0 Partition Functions for Potts Antiferromagnets on Sections of the Simple Cubic Lattice

We present exact solutions for the zero-temperature partition function of the $q$-state Potts antiferromagnet (equivalently, the chromatic polynomial $P$) on tube sections of the simple cubic lattice of fixed transverse size $L_x \times L_y$ and arbitrarily great length $L_z$, for sizes $L_x \times L_y = 2 \times 3$ and $2 \times 4$ and boundary conditions (a) $(FBC_x,FBC_y,FBC_z)$ and (b) $(PBC_x,FBC_y,FBC_z)$, where $FBC$ ($PBC$) denote free (periodic) boundary conditions. In the limit of infinite-length, $L_z \to \infty$, we calculate the resultant ground state degeneracy per site $W$ (= exponent of the ground-state entropy). Generalizing $q$ from ${\mathbb Z}_+$ to ${\mathbb C}$, we determine the analytic structure of $W$ and the related singular locus ${\cal B}$ which is the continuous accumulation set of zeros of the chromatic polynomial. For the $L_z \to \infty$ limit of a given family of lattice sections, $W$ is analytic for real $q$ down to a value $q_c$. We determine the values of $q_c$ for the lattice sections considered and address the question of the value of $q_c$ for a $d$-dimensional Cartesian lattice. Analogous results are presented for a tube of arbitrarily great length whose transverse cross section is formed from the complete bipartite graph $K_{m,m}$.Comment: 28 pages, latex, six postscript figures, two Mathematica file

Collective dynamics in crystalline polymorphs of ZnCl2_{2}: potential modelling and inelastic neutron scattering study

We report a phonon density of states measurement of $\alpha$-ZnCl$_{2}$ using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl$_{2}$ using a transferable interatomic potential. The model calculations agree reasonably well with the available experimental data on the structures, specific heat, Raman frequencies and their pressure variation in various crystalline phases. The calculated results have been able to provide a fair description of the vibrational as well as the thermodynamic properties of ZnCl$_{2}$ in all its four phases.Comment: Accepted in J. Phys.: Condens. Matte