Related papers: Caged clusters in Al$_{11}$Ir$_4$: structural tran…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
Experimental and theoretical studies of the unoccupied electronic structure of CaCu2O3 single crystals have been performed using polarization-dependent x-ray absorption spectroscopy and band structure calculations. The measured hole…
Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is currently establishing as a promising material…
Quasicrystals allow for symmetries that are impossible in crystalline materials, such as eight-fold rotational symmetry, enabling the existence of novel higher-order topological insulators in two dimensions without crystalline counterparts.…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
Using an effective genetic algorithm, we uncover the structure of a metastable Al41Sm5 phase that supplements its family sharing similar short-range orders. The phase evolves upon heating an amorphous Al-9.7at.%Sm ribbon, produced by…
A semimagnetic topological insulator -- a heterostructure combining a topological insulator with a ferromagnet -- exhibits a half-quantized Hall effect, characterized by a quantized Hall conductance of $\frac{1}{2}\frac{e^{2}}{h}$ (where…
The atomic structure of the icosahedral Ti-Zr-Ni quasicrystal is determined by invoking similarities to periodic crystalline phases, diffraction data and the results from ab initio calculations. The structure is modeled by decorations of…
The periodic Anderson lattice model for the crystalline electric field (CEF)split 4f quartet states is used to describe the Yb-based Kondo insulators/semiconductors. In the slave-boson mean-field approximation, we derive the hybridized…
In many materials, ordered phases and their order parameters are easily characterized by standard experimental methods. "Hidden order" refers to a phase transition in which an ordered state emerges without such an easily detectable order…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
We investigate the clustering and phase separation of a model of ultrasoft, oppositely charged macroions by a combination of Monte Carlo and Molecular Dynamics simulations. Static and dynamic diagnostics, including the dielectric…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
The 2$\alpha+t$ cluster structure in $^{11}$B is investigated by the microscopic generator coordinate method (GCM) with the Brink cluster wave functions. With a proper choice of the parameters of the effective interaction, the calculated…
We use neutron diffraction to study the temperature evolution of the average structure and local lattice distortions in insulating and superconducting potassium iron selenide K$_y$Fe$_{1.6+x}$Se$_2$. In the high temperature paramagnetic…
Finite systems in confining potentials are known to undergo structural transitions similar to phase transitions. However, these systems are inhomogeneous, and their "melting" point may depend on the position in the trap and vary with the…
This work provides unambiguous evidence for the occurrence of icosahedral quasicrystal (iQC) enhanced nucleation during selective laser melting of gas atomized commercially-pure Ni powders. This solidification mechanism, which has only been…
Iridates supply fertile grounds for unconventional phenomena and exotic electronic phases. With respect to well-studied octahedrally-coordinated iridates, we pay our attention to a rather unexplored iridate, Na4IrO4, showing an unusual…
We have investigated the electronic structure of the high oxidation state material YCrO$_4$ within the framework of the Zaanen-Sawatzky-Allen phase diagram. While Cr$^{4+}$-based compounds like SrCrO$_3$/CaCrO$_3$ and CrO$_2$ can be…