Related papers: Uncovering Antipolar Ordering and Pressure-Tunable…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
The Mg-Zn and Al-Zn binary alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed (HCP) and face-centered-cubic (FCC) lattices have been…
We have revisited the Kittel model that describes antiferroelectricity (AFE) in terms of two sublattices of spontaneous polarization with antiparallel couplings. By constructing the comprehensive phase diagram including the…
We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculations. From our total energy calculations, Ammonium Azide (AA)…
We numerically examine a system of monodisperse self-propelled particles interacting with each other via simple steric forces and aligning torques moving through a periodic array of obstacles. Without obstacles, this system shows a…
We report a theoretical study of the structural, electronic and optical properties of hBN-AlN superlattice heterostructures (SL) using a first-principles approach based on standard and hybrid Density Functional Theory. We consider…
A layered system of two-dimensional planes containing fermionic polar molecules can potentially realize a number of exotic quantum many-body states. Among the predictions, are density-wave instabilities driven by the anisotropic part of the…
Self-propelled particles display unique collective phenomena, due to the intrinsic coupling of density and polarity. For instance, the giant number fluctuation appears in the orientationally ordered state, and the motility-induced phase…
Various two-dimensional (2D) materials with graphene-like buckled structure emerge, and the $\beta$-phase AsP monolayer has been recently proposed to be thermodynamically stable from first-principles calculations. The studies of thermal…
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functional theory with a hybrid functional to…
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…
We study a system of particles in two dimensions interacting via a dipolar long-range potential $D/r^3$ and subject to a square-lattice substrate potential $V({\bf r})$ with amplitude $V$ and lattice constant $b$. The isotropic interaction…
In a dissipationless linear lattice, spatial disorder or incommensurate modulation induce localization of the lattice eigenstates and block spreading of wave packets. Additionally, incommensurate arrays allow for the metal-insulator…
The magnetic ground state phase diagram of the disordered Hubbard model at half-filling is computed in dynamical mean-field theory supplemented with the spin resolved, typical local density of states. The competition between many-body…
For studying the interplay of dipolar interaction and anisotropy energy in systems of ultrafine magnetic particles we consider simple cubic systems of magnetic dipoles with anisotropy axes pointing into the $z$-direction. Using Monte Carlo…
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a…
We show anisotropy of the dipole interaction between magnetic atoms or polar molecules can stabilize new quantum phases in an optical lattice. Using a well controlled numerical method based on the tensor network algorithm, we calculate…
We study the excitation of spatial patterns by resonant, multi-frequency forcing in systems undergoing a Hopf bifurcation to spatially homogeneous oscillations. Using weakly nonlinear analysis we show that for small amplitudes only stripe…
Order-disorder transitions are widely explored in various vortex structures in condensed matter physics, i.e., in the type-II superconductors and Bose-Einstein condensates. In this study, we have investigated the ordering of the polar…
Periodic forcing of an oscillatory system produces frequency locking bands within which the system frequency is rationally related to the forcing frequency. We study extended oscillatory systems that respond to uniform periodic forcing at…