First-principles Study of High-Pressure Phase Stability and Superconductivity of Bi4I4

Bismuth iodide Bi4I4 exhibits intricate crystal structures and topological insulating states that are highly susceptible to influence by environments, making its physical properties highly tunable by external conditions. In this work, we study the evolution of structural and electronic properties of Bi4I4 at high pressure using an advanced structure search method in conjunction with first-principles calculations. Our results indicate that the most stable ambient-pressure monoclinic α−Bi4I4 phase in C2/m symmetry transforms to a trigonal P31c structure (ɛ−Bi4I4) at 8.4 GPa, then to a tetragonal P4/mmm structure (ζ−Bi4I4) above 16.6 GPa. In contrast to the semiconducting nature of ambient-pressure Bi4I4, the two high-pressure phases are metallic, in agreement with reported electrical measurements. The ɛ−Bi4I4 phase exhibits distinct ionic states of Iδ− and (Bi4I3)δ + (δ=0.4123 e), driven by a pressure-induced volume reduction. We show that both ɛ- and ζ−Bi4I4 are superconductors, and the emergence of pressure-induced superconductivity might be intimately linked to the underlying structural phase transitions

Geometric phase and quantum phase transition in an inhomogeneous periodic XY spin-1/2 model

The notion of geometric phase has been recently introduced to analyze the quantum phase transitions of many-body systems from the geometrical perspective. In this work, we study the geometric phase of the ground state for an inhomogeneous period-two anisotropic XY model in a transverse field. This model encompasses a group of familiar spin models as its special cases and shows a richer critical behavior. The exact solution is obtained by mapping on a fermionic system through the Jordan-Wigner transformation and constructing the relevant canonical transformation to realize the diagonalization of the Hamiltonian coupled in the $k$-space. The results show that there may exist more than one quantum phase transition point at some parameter regions and these transition points correspond to the divergence or extremum properties of the Berry curvature.Comment: 6 pages, 3 figures. As a backup of a previous work and some typos in the published version are fixe

Renormalization group improved pQCD prediction for Υ(1S)\Upsilon(1S) leptonic decay

The complete next-to-next-to-next-to-leading order short-distance and bound-state QCD corrections to $\Upsilon(1S)$ leptonic decay rate $\Gamma(\Upsilon(1S)\to \ell^+\ell^-)$ has been finished by Beneke {\it et al.} \cite{Beneke:2014qea}. Based on those improvements, we present a renormalization group (RG) improved pQCD prediction for $\Gamma(\Upsilon(1S)\to \ell^+\ell^-)$ by applying the principle of maximum conformality (PMC). The PMC is based on RG-invariance and is designed to solve the pQCD renormalization scheme and scale ambiguities. After applying the PMC, all known-type of $\beta$-terms at all orders, which are controlled by the RG-equation, are resummed to determine optimal renormalization scale for its strong running coupling at each order. We then achieve a more convergent pQCD series, a scheme- independent and more accurate pQCD prediction for $\Upsilon(1S)$ leptonic decay, i.e. $\Gamma_{\Upsilon(1S) \to e^+ e^-}|_{\rm PMC} = 1.270^{+0.137}_{-0.187}$ keV, where the uncertainty is the squared average of the mentioned pQCD errors. This RG-improved pQCD prediction agrees with the experimental measurement within errors.Comment: 11 pages, 4 figures. Numerical results and discussions improved, references updated, to be published in JHE