Related papers: First Principles Phase Diagram Calculation for the…
We have computed the widely neglected first-order interaction between neutral atoms. At interatomic separations typical of condensed media, it is nearly equal to the 1/r^6 second-order London energy inferred from interactions in gasses. Our…
Due to intrinsic frustrations of interaction, the 2d Ising model with competing ferromagnetic short-range nearest-neighbour and antiferromagnetic long-range dipole interactions possesses a rich phase diagram. The order of the phase…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
We derive the phase diagram of the one-dimensional three-state Potts model with an additional mean-field interaction in the canonical ensemble. The free energy is obtained by mapping the model onto the spin-$1$ Blume-Emery-Griffiths model…
We investigate the equation of states of the $\beta$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation based on density functional theory (DFT) with van der Waals…
An antiferromagnetic ordering in Pb3TeCo3V2O14 takes place through formation of short range correlation regime with T* ~ 10.5 K and succession of second order phase transition at TN1 = 8.9 K and first order phase transition at TN2 = 6.3 K.…
Multicanonical ensemble simulations for the simulation of first-order phase transitions suffer from exponential slowing down. Monte Carlo autocorrelation times diverge exponentially with free energy barriers $\Delta F$, which in $L^d$ boxes…
Layered transition metal dichalcogenides (TMDs) are ideal systems for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order and superconductivity. In bulk NbSe2 a CDW sets in at TCDW…
The three-dimensional spin-1 Ising superlattice consisting of two different ferromagnetic materials with two different crystal fields $\Delta_1$ and $\Delta_2$ is considered in the mean field approximation. The phase diagrams are considered…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
Herein a genetic algorithm for optimising the design of layered 2D heterostructure is proposed. As a proof-of-concept it is applied to Sb$_2$Te$_3$-GeTe phase-change material superlattices, and the resulting lowest energy structure is grown…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
The well-known backward difference formulas (BDF) of the third, the fourth and the fifth orders are investigated for time integration of the phase field crystal model. By building up novel discrete gradient structures of the BDF-$\rmk$…
Recently it was discovered that superconductivity in transition metal dichalcogenides (TMDs) is strongly affected by an out-of-plane spin-orbit coupling (SOC). In addition, new techniques of fabricating 2d ferromagnets on van der Waals…
We present initial results from ongoing lattice investigations into the thermal phase structure of the Berenstein--Maldacena--Nastase deformation of maximally supersymmetric Yang--Mills quantum mechanics. The phase diagram of the theory…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
We calculate the strength of the electroweak phase transition in a supersymmetric model with four chiral generations. The additional chiral fermions (and scalar partners) lower the critical temperature and thus strengthen the first-order…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…
We discuss how the quantum-critical-point scenario for high-T_c superconductors with density-driven charge order or stripe formation finds support from recent EXAFS experiments. Our phase diagram has the interesting feature, which is also…