Related papers: Stacking Characteristics of Close Packed Materials
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moir\'e patterns arise due to small lattice constant…
An analytical model of high frequency oscillations of the kinetic and potential energies in a one-dimensional harmonic crystal with a substrate potential is obtained by introducing the nonlocal energies [1]. A generalization of the kinetic…
HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its…
Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified, homogenized conductivities. Here, we bridge atomistic and continuum descriptions by…
Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…
The phase diagram of a stack of tensionless membranes with nonlinear curvature energy and vertical harmonic interaction is calculated exactly in a large number of dimensions of configuration space. At low temperatures, the system forms a…
Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although…
Within this work, we develop a phase-field description for simulating fractures in incompressible materials. Standard formulations are subject to volume-locking when the solid is (nearly) incompressible. We propose an approach that builds…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
A theoretical description of quantum mechanical steady states is developed. Applications for simple quantum mechanical systems described in terms of coupled level structures yield a formulation equivalent to time independent scattering…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
Materials with nanoscale phase separation are considered. These materials are formed by a mixture of several phases, so that inside one phase there exist nanosize inclusions of other phases, with random shapes and random spatial locations.…
We derive a general expression for the entropy per particle as a function of chemical potential, temperature and gap magnitude for the single layer transition metal dichalcogenides. The electronic excitations in these materials can be…
This work explores a holographic proposal to describe light nuclide spectroscopy by considering extensions to the well-known bottom-up AdS/QCD proposals, the hardwall and softwall models. We also propose an alternative description inspired…
One-dimensional thermodynamic instabilities are phase transitions not prohibited by Landau's argument, because the energy of the domain wall (DW) which separates the two phases is infinite. Whether they actually occur in a given system of…
The thermodynamic model of ultrathin lubricant film melting, confined between two atomically-flat solid surfaces, is built using the Landau phase transition approach. Non-equilibrium entropy is introduced describing the part of thermal…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
The phase transition patterns displayed by a model of two coupled complex scalar fields are studied at finite temperature and chemical potential. Possible phenomena like symmetry persistence and inverse symmetry breaking at high…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
High-pressure superhydrides have attracted much attention due to their high superconducting critical temperatures ($T_\text{c}$s). Herein, density functional theory (DFT) calculations are used to study the structures and properties,…