相关论文: Equilibrium structure of decagonal AlNiCo
The properties of interfaces in non-equilibrium situations are studied by constructing a density matrix with a space-dependent temperature. The temperature gradient gives rise to new terms in the equation for the order parameter. Surface…
We consider a system of colloidal particles embedded in a paranematic -- an isotropic phase of a nematogenic medium above the temperature of the nematic-to-isotropic transition. In this state, the nematic order is induced by the boundary…
In a recent paper ["Cluster Model of Decagonal Tilings" (to be published in Phys. Rev. B)], we have introduced a cluster model for decagonal tilings in two dimensions. This model is now extended to three dimensions. Two-dimensional tilings…
The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…
We propose an analytical model for the accurate calculation of size and density dependent quantum oscillations in thermodynamic and transport properties of confined and degenerate non-interacting Fermi gases. We provide a universal,…
The statistical equilibrium properties of the linear sigma model are studied, with a view towards characterizing the field configurations employed as initial conditions for numerical simulations of the formation of disoriented chiral…
We developed a technique to determine suitable spin models for small embedded clusters of arbitrary geometry by combining the spin-cluster expansion with the relativistic disordered local moment scheme. We present results for uncovered and…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
We have performed Monte Carlo simulations to investigate the temperature dependence of the ordering of the side chains of the X-shape liquid crystal molecules which are arranged in a hexagonal array. Each hexagon contains six side chains,…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
The intermetallic compound H (Mn$_7$Si$_2$V) phase in the Mn-Si-V alloy system can be regarded as an approximant phase of the dodecagonal quasicrystal as one of the two-dimensional quasicrystals. To understand the features of the…
The shapes of neutron-rich exotic Ni isotopes are studied. Large-scale shell model calculations are performed by advanced Monte Carlo Shell Model (MCSM) for the $pf$-$g_{9/2}$-$d_{5/2}$ model space. Experimental energy levels are reproduced…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
Fermionic cold atoms in optical traps provide viable quantum simulators of correlation effects in electronic systems. For dressed Rydberg atoms in two-dimensional traps with out-of-plane dipole moments, a realistic model of the pairwise…
We investigate the real-time dynamics of the chiral phase transition in a soft-wall AdS/QCD model, of which the mass plane phase diagram from equilibrium calculation is qualitatively consistent with the so-called Columbia plot. By directly…
Although the equilibrium composition of many alloy surfaces is well understood, the rate of transient surface segregation during annealing is not known, despite its crucial effect on alloy corrosion and catalytic reactions occurring on…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
We use improved Monte-Carlo algorithms to study the antiferromagnetic 2D-Ising model with competing interactions $J_1$ on nearest neighbour and $J_2$ on next-nearest neighbour bonds. The finite-temperature phase diagram is divided by a…
Confinement/deconfinement, captivating attributes of high-energy elementary particles, have recently garnered wide attention in quantum simulations based on cold atoms. Yet, the partial confinement, an intermediate state between the…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…