Related papers: Caged clusters in Al$_{11}$Ir$_4$: structural tran…
We apply a new technique for ab initio phase determination [Acta Crystallogr. Sect. A, A55, 48 (1999)] to solve for the average structure of the icosahedral (i) phase of AlPdMn. After an introduction to the crystallographic phase problem…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
A small number of laser-cooled ions trapped in a linear radiofrequency multipole trap forms a hollow tube structure. We have studied, by means of molecular dynamics simulations, the structural transition from a double ring to a single ring…
We have re-investigated the crystal structure of a spinel type CuIr2S4 at low temperatures using a single-crystal in a synchrotron radiation x-ray diffraction experiment. The crystal structure of the low-temperature phase of CuIr2S4 has…
Quasi-one-dimensional (1D) materials provide a superior platform for characterizing and tuning topological phases for two reasons: i) existence for multiple cleavable surfaces that enables better experimental identification of topological…
The recently synthesized ternary quasi-2D material TaRhTe$_4$ is a bulk Weyl semimetal with an intrinsically layered structure, which poses the question how the topology of its electronic structure depends on layers separations.…
We provide a set of computational experiments based on \textit{ab initio} calculations to elucidate whether a cuprate-like antiferromagnetic insulating state can be present in the phase diagram of the low-valence layered nickelate family…
We clarify the natural cluster algebra of type A that exists in a residual and tropical form in the kinematical space as suggested in 1711.09102 by the use of triangulations, mutations and associahedron on the definition of scattering…
We present a theoretical model of the "isostructural" \gamma-\alpha phase transition in Ce which is based on quadrupolar interactions due to coupled charge density fluctuations of 4f electrons and of conduction electrons. Conduction…
We identify the possibility of realizing higher order topological (HOT) phases in noncrystalline or amorphous materials. Starting from two and three dimensional crystalline HOT insulators, accommodating topological corner states, we…
The crystal structures of the triangular lattice, layered anhydrous alums KCr(SO4)2, RbCr(SO4)2 and KAl(SO4)2 are characterized by X-ray and neutron powder diffraction at temperatures between 1.4 and 773 K. The compounds all crystallize in…
Recent progress in the field of topological states of matter(1,2) has largely been initiated by the discovery of bismuth and antimony chalcogenide bulk topological insulators (TIs)(3-6), followed by closely related ternary compounds(7-16)…
Crystal structures of $\textrm{CLi}_4$ compounds are explored through \emph{ab} \emph{initio} evolutionary methodology. Phase transition from metal to semimetal and semiconductor, and eventually to insulator with increasing pressure are…
Recently has been observed for some one-dimensional models that exhibit unexpected pseudo-transitions and quasi-phases. This pseudo-transition resembles a first- and second-order phase transition simultaneously. One of those models is the…
We introduce a coupled wire model for a sequence of non-Abelian quantum Hall states that generalize the Z4 parafermion Read Rezayi state. The Z4 orbifold quantum Hall states occur at filling factors \nu = 2/(2m-p) for odd integers $m$ and…
We present the results of ab initio modeling of structure of dilute Ti-Fe, a typical representative of quenched Ti-based transition-metal alloys. We have demonstrated that beyond the solubility limit this alloy cannot be described in common…
The observed fractional quantum Hall (FQH) plateaus follow a recurring hierarchical structure that allows an understanding of complex states based on simpler ones. Condensing the elementary quasiparticles of an Abelian FQH state results in…
According to topological quantum chemistry, a class of electronic materials have been called obstructed atomic insulators (OAIs), in which a portion of valence electrons necessarily have their centers located on some empty…
Group 14 Zintl clusters are promising molecular building blocks for nanoscale architecture. Endohedral variants, which encapsulate d/f-block metals within p-block semimetal cages, provide insights into intermetallic bonding and compound…
A brief review of metal-insulator transitions in three-dimensional doped semiconductors, with emphasis on the "critical exponent puzzle"; and new experimental findings that signal the possibility of an unexpected metal-insulator transition…