Related papers: Equilibrium structure of decagonal AlNiCo
The quantitative description of long-range order remains a challenge in quantum many-body physics. We provide zero-temperature results from two complementary methods for the ground-state energy per site, the sublattice magnetization, the…
An interaction potential energy between and adsorbate (Xe and Ar) and the 10-fold Al-Ni-Co quasicrystal is computed by summing over all adsorbate-substrate interatomic interactions. The quasicrystal atoms' coordinates are obtained from LEED…
As the only semimetallic $d^{10}$-based delafossite, AgNiO$_2$ has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_2$ layer that is coupled with a lattice distortion. In…
A Monte-carlo (MC) simulation procedure has been developed where the pair bond energies are allowed to take into account the various coordination numbers of surface atoms and the presence of adsorbates. The pair bond energies are calculated…
The dodecagonal quasicrystal classified into the five-dimensional space group P126/mmc, recently discovered in a Mn-Cr-Ni-Si alloy, has been analyzed using atomic-resolution spherical aberration-corrected electron microscopy, i.e.…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
The hexagonal ZrNiAl-type (space group: P-62m) and the tetragonal Mo2FeB2-type (space group: P4/mbm) structures, which are frequently formed in the same Yb-based alloys and exhibit physical properties related to valence-fluctuation, can be…
We employ diagrammatic Monte Carlo simulations to establish criteria for the stability of line-node semimetals in the presence of Coulomb interactions. Our results indicate a phase transition to a chiral insulating state that occurs at a…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
Systematic microcanonical inflection-point analysis of precise numerical results obtained in extensive generalized-ensemble Monte Carlo simulations reveals a bifurcation of the coil-globule transition line for polymers with a bending…
We use Monte Carlo simulations to investigate the thermodynamical behaviour of aggregates consisting of few superparamagnetic particles in a colloidal suspension. The potential energy surface of this classical two-level system with a stable…
We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the…
We study a quasi two dimensional dipolar gas at finite, but ultralow temperatures using the classical field approximation. The method, already used for a contact interacting gas, is extended here to samples with a weakly interacting…
Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…
Quasicrystals are nonperiodic structures having no translational symmetry but nonetheless possessing long-range order. The material properties of quasicrystals, particularly their low-temperature behavior, defy easy description. We present…
We study thermodynamics of the 3D Hubbard model at half filling on approach to the N\'eel transition by means of large-scale unbiased Diagrammatic Determinant Monte Carlo simulations. We obtain the transition temperature in the strongly…
The equilibrium properties of classical LJ_38 versus quantum Ne_38 Lennard-Jones clusters are investigated. The quantum simulations use both the Path-Integral Monte-Carlo (PIMC) and the recently developed Variational-Gaussian-Wavepacket…
The results of extensive Monte Carlo simulations of classical spins on the two-dimensional kagome lattice with only dipolar interactions are presented. In addition to revealing the six-fold degenerate ground state, the nature of the…
For many years, quasicrystals were observed only as solid-state metallic alloys, yet current research is now actively exploring their formation in a variety of soft materials, including systems of macromolecules, nanoparticles and colloids.…
We study the Holstein-Hubbard model at half filling to explore the ordered phases such as the charge density wave and antiferromagnet. The Coulomb interaction is rewritten in terms of auxiliary fields. By treating the auxiliary fields and…