Related papers: The role of intermolecular interactions in stabili…
Solid-liquid phase transitions are fundamental physical processes, but atomically-resolved microscopy has yet to capture both the solid and liquid dynamics for such a transition. We have developed a new technique for controlling the melting…
In this work we investigated the phase behavior of melts of block-copolymers with one charged block by means of dissipative particle dynamics with explicit electrostatic interactions. We assumed that all the Flory-Huggins \c{hi} parameters…
Transition metal dichalcogenides (TMDs) are a class of widely studied 2D layered materials which exist in various polymorphs. The 1T' phase of MoTe2 is of prime importance as it has been reported to show quantum spin hall (QSH) behavior…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
In many systems, nucleation of a stable solid may occur in the presence of other (often more than one) metastable phases. These may be polymorphic solids or even liquid phases. In such cases, nucleation of the solid phase from the melt may…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
Electronic nematicity plays important role in iron-based superconductors. These materials have layered structure and theoretical description of their magnetic and nematic transitions has been well established in two-dimensional…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
The solution to the long standing problem of the cohesion of organic chain compounds is proposed. We consider the tight-binding dielectric matrix with two electronic bands per chain, determine the corresponding hybridized collective modes,…
Microbullet particles, cylinders with one blunt and one spherical end, offer a novel platform to study the effects of anisotropy and curvature on colloidal assembly in complex fluids. Here, we disperse microbullets in…
Using a combination of resistance fluctuation (noise) and dielectric spectroscopy we investigate the nature of relaxor-type electronic ferroelectricity in the organic conductor $\kappa$-(BETS)$_2$Mn[N(CN)$_2$]$_3$, a system representative…
Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory,…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
We investigated metal-insulator transitions for double layer two-dimensional electron hole systems in transition metal dicalcogenides (TMDC) stacked on opposite sides of thin layers of boron nitride (BN). The interparticle interaction is…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
Experimental investigations of the phase transition in GeTe provide contradictory conclusions regarding the nature of the phase transition. Considering growing interest in technological applications of GeTe, settling these disputes is of…
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…
The phase transitions among polymorphic two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted increasing attention for their potential in enabling distinct functionalities in the same material for making integrated…
Investigations of the phase diagram of biaxial liquid crystal systems through analyses of general Hamiltonian models within the simplifications of mean-field theory (MFT), as well as by computer simulations based on microscopic models, are…