Related papers: Stacking Characteristics of Close Packed Materials

I study a dimer model on the square lattice with nearest-neighbor exclusion as the only interaction. Detailed simulations using tomographic entropic sampling show that as the chemical potential is varied, there is a strongly discontinuous…

Many materials contain extended defects of nanosize scale, such as dislocations, cracks, pores, polymorphic inclusions, and other embryos of competing phases. When one is interested not in the precise internal structure of a sample with…

We study Hofstadter bilayers, i.e. coupled hopping models on two-dimensional square lattices in a perpendicular magnetic field. Upon tracing out one of the layers, we find an explicit expression for the resulting entanglement spectrum in…

We provide a proof that entanglement of any density matrix which block diagonal in subspaces which are disjoint in terms of the Hilbert space of one of the two potentially entangled subsystems can simply be calculated as the weighted…

We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…

The presence of a confining boundary can modify the local structure of a liquid markedly. In addition, small samples of finite size are known to exhibit systematic deviations of thermodynamic quantities relative to their bulk values. Here,…

The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…

For classical discrete system under constant composition, typically reffered to as substitutional alloys, canonical average acts as nonlinear map F from a set of potential energy surface U to that of microscopic configuration in…

Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference…

It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…

We consider stochastic rules of mass transport which lead to steady states that factorize over the links of a one-dimensional ring. Based on the knowledge of the steady states, we derive the onset of a phase transition from a liquid to a…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

Using the Fundamental-Measure Density Functional Theory, we have studied theoretically the phase behavior of extremely confined mixtures of parallel hard squares in slit geometry. The pore width is chosen such that configurations consisting…

Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…

Some ternary TM nitrides are predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Synthesis of TM ternary nitride films by physical vapor deposition often favors…

$\alpha$-RuCl$_3$, a well-known candidate material for Kitaev quantum spin liquid, is prone to stacking disorder due to the weak van der Waals bonding between the honeycomb layers. After a decade of intensive experimental and theoretical…

Using the phenomenological expression for the level spacing distribution with only one parameter, $0 \leq \beta \leq \infty$, covering all regimes of chaos and complexity in a quantum system, we show that transport properties of the…

The fundamental assumption of statistical mechanics is that the system is equally likely in any of the accessible microstates. Based on this assumption, the Boltzmann distribution is derived and the full theory of statistical thermodynamics…

The grand partition function of a model of confined quarks is exactly calculated at arbitrary temperatures and quark chemical potentials. The model is inspired by a softly BRST-broken version of QCD and possesses a quark mass function…

By detailed Molecular Dynamics and Monte Carlo simulations %of a realistic model we show that granular materials at rest can be described as thermodynamics systems. First we show that granular packs can be characterized by few parameters,…