Related papers: Caged clusters in Al$_{11}$Ir$_4$: structural tran…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
The alpha cluster states of 16C are investigated by using the antisymmetrized molecular dynamics. It is shown that two different types of alpha cluster states exist: triangular and linear-chain states. The former has an approximate…
The electronic structures of the metallic and insulating phases of the alloy series Ca(2-x)Sr(x)RuO4 (0 <= x <= 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. In the end members the groundstate…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
This paper presents a numerical study of ring structural transitions in strongly coupled dusty plasma confined in a ring-shaped (quartic) potential well with a central barrier, whose axis of symmetry is parallel to the gravitational…
The standard second-order pseudo-oscillator potential used in many analytical investigations of the properties of ions stored in a Paul trap has serious limitations. In this paper we show that ion-crystal configurations exhibited by 2, 3,…
We perform exact diagonalization studies for fractional quantum Hall states at filing factor 4/5 in a bilayer system, on a torus with various aspect ratios and angles. We find that in the absence of tunneling, two weakly coupled 2/5-layers…
The bismuth-halide Bi$_4$I$_4$ undergoes a structural transition around $T_P\sim 300$K, which separates a high-temperature $\beta$ phase ($T>T_P$) from a low-temperature $\alpha$ phase ($T<T_P$). $\alpha$ and $\beta$ phases are suggested to…
We investigate the electronic structure at the surface of the correlated oxide Ca$_3$Ru$_2$O$_7$, a low-symmetry ruthenate oxide which hosts an unconventional polar-metal phase. From a combination of angle-resolved photoemission…
We present a novel framework exploiting the cascade of phase transitions occurring during a simulated annealing of the Expectation-Maximisation algorithm to cluster datasets with multi-scale structures. Using the weighted local covariance,…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
Phase field crystal methodology is applied, for the first time, to study the effect of alloy composition on the clustering behavior of a quenched/aged supersaturated ternary Al alloy system. An analysis of the work of formation is built…
Soft particles are known to overlap and form stable clusters that self-assemble into periodic crystalline phases with density-independent lattice constants. We use molecular dynamics simulations in two dimensions to demonstrate that,…
Isothermal ageing of plastically deformed Mg-Zn-Y alloys resulted in precipitation along {10-12} twin boundaries. The bulky precipitates formed had structures similar to those recently reported for the rod-like \beta' precipitates, but…
Icosahedral Au clusters with three and four shells of atoms are found to deviate significantly from the commonly assumed Mackay structures. By introducing additional atoms in the surface shell and creating a vacancy in the center of the…
This communication reports the first example of cyclic ferric clusters with an odd number of iron atoms capped by phosphonate ligands, namely, [Fe9(m-OH)7(m-O)2(O3PC6H9)8-(py)12]. The magnetic studies support a S = 1/2 ground state with an…
A new approach to solve quasicrystalline atomic structures in 3-dimensional (3D) real space is presented: The atomic pair distribution function (PDF) of face centred icosahedral Ho9Mg26Zn65 [a(6D) = 2x5.18(3)A was obtained from in-house…
Meeting of non-trivial topology with magnetism results in novel phases of matter, such as Quantum Anomalous Hall (QAH) or axion insulator phases. Even more exotic states with high and tunable Chern numbers are expected at the contact of…
The nature of insulating state driven by electronic correlations in the quarter-filled ladder compound $\alpha'$NaV$_{2}$O$_{5}$ is investigated within a cluster dynamical mean-field approach. An extended Hubbard model with first-principle…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…