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The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotentials, much research has focused on finding catalyst materials…
A Lagrangean for the dynamics of an electromagnetic field in a dispersive and dissipative material is constructed (adapting some ideas by Bekenstein and Hannay) and an expression for the energy density that is positive is obtained from it.…
It has recently been shown that one-dimensional Ising problems can have degenerate, disordered ground states (GSs) over a finite range of coupling onstants, ie, without `fine tuning'. The disorder is however of a special kind, consisting of…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
According to recent numerical results from lattice models, the critical exponents of systems with many absorbing states and an order parameter coupled to a non-diffusive conserved field coincide with those of the linear interface depinning…
A new framework for the reflection positivity, based on order-preserving operator inequalities, is proposed. This framework is utilized to investigate one-dimensional fermion-phonon systems, with a particular focus on the detailed…
In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…
A simple effective model of charge ordered insulators is studied. The tight binding Hamiltonian consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
We use density functional plus $U$ methods to study the effects of a tensile or compressive substrate strain on the charge-ordered insulating phase of LuNiO$_3$. The numerical results are analyzed in terms of a Landau energy function, with…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…
Atomic reconstruction in twisted transition metal dichalcogenide heterostructures leads to mesoscopic domains with uniform atomic registry, profoundly altering the local potential landscape. While interlayer excitons in these domains…
The ground-state energy and the density correlation function of the electron liquid in a thin one-dimensional wire are computed. The calculation is based on an approximate mapping of the problem with a realistic Coulomb interaction law onto…
We study a discrete-space model of active matter with excluded volume. Particles are restricted to the sites of a triangular lattice, and can assume one of three orientations. Varying the density and noise intensity, Monte Carlo simulations…
The asymptotic form of the energy density for a gas of particles surrounding a sphere of mass $M$ and radius $R$ is studied using Einstein's equations. It is shown that if the pressure of the gas $p$ varies linearly with the energy density…
Skyrmion crystals are the field configurations which minimize the energy per baryon in the infinitely large topological charge sector of the Skyrme model, at least for sufficiently high density. They are, therefore, an important tool to…