Related papers: van der Waals forces stabilize low-energy polymorp…
Freezing of charge-stabilized colloidal suspensions and relative stabilities of crystals and quasicrystals are studied using thermodynamic perturbation theory. Macroion interactions are modelled by effective pair potentials combining…
van der Waals (vdW) magnets are receiving ever-growing attention nowadays due to their significance in both fundamental research on low-dimensional magnetism and potential applications in spintronic devices. High crystalline quality of vdW…
Antiferromagnetic FePS3 has recently gained significant interest in its potential applications in spin-related devices. Here, we show that in-plane structural anisotropy has a major impact in shaping the optical responses of FePS3…
The van der Waals heterostructures of allotropes of phosphorene (${\alpha}$- and $\beta-P$) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory. The semiconducting…
Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…
We show that one may view the self and the distinct part of the van Hove dynamic correlation function of a simple fluid as the one-body density distributions of a binary mixture that evolve in time according to dynamical density functional…
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…
We propose a model for nonlinearly elastic membranes undergoing finite deformations while confined to a regular frictionless surface in $\mathbb{R}^3$. This is a physically correct model of the analogy sometimes given to motivate harmonic…
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…
A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Amorphous solids, or glasses, are distinguished from crystalline solids by their lack of long-range structural order. At the level of two-body structural correlations, glassformers show no qualitative change upon vitrifying from a…
We describe a method to determine whether a material has isomorphs in its thermodynamic phase diagram. Isomorphs are state points for which various properties are invariant in reduced units. Such materials are commonly identified from…
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio…
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or…
In conventional ferroelectric materials, polarization is an intrinsic property limited by bulk crystallographic structure and symmetry. Recently, it has been demonstrated that polar order can also be accessed using inherently non-polar van…
In this study, we investigate the effect of Mg incorporation on the relative phase stability of the four primary Ga$_2$O$_3$ polymorphs using density functional theory (DFT) calculations, with the goal of rationalizing experimental…
Glasses produced via physical vapor deposition can display greater kinetic stability and lower enthalpy than glasses prepared by liquid cooling. While the reduced enthalpy has often been used as a measure of the stability, it is not obvious…
The magnetic structure and phase diagram of the layered ferromagnetic compound Fe$_3$GeTe$_2$ has been investigated by a combination of synthesis, x-ray and neutron diffraction, high resolution microscopy, and magnetization measurements.…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…