Related papers: 2D ice from first principles: structures and phase…
Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains…
Using numerical simulations that mimic recent experiments on hexagonal colloidal ice, we show that colloidal hexagonal artificial spin ice exhibits an inner phase within its ice state that has not been observed previously. Under increasing…
We study single crystals of Dy$_2$Ti$_2$O$_7$ and Ho$_2$Ti$_2$O$_7$ under magnetic field and stress applied along their [001] direction. We find that many of the features that the emergent gauge field of spin ice confers to the macroscopic…
We study the structural stability and dynamical properties of Ar(H2)2 under pressure using first-principles and ab initio molecular dynamics techniques. At low temperatures, Ar(H2)2 is found to stabilize in the cubic C15 Laves structure…
We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…
Artificial ice systems have been designed to replicate paradigmatic phenomena observed in frustrated spin systems. Here we present a detailed theoretical analysis based on Monte-Carlo simulations of the low energy phases in an artificial…
We study the effective forces acting between colloidal particles trapped at a fluid interface which itself is exposed to a pressure field. To this end we apply what we call the ``force approach'', which relies solely on the condition of…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
Two-dimensional topological insulators are central to our understanding of the connection between topological symmetries in a material and its band electronics. Within this class of materials, a breadth of complex quantum behaviors, such as…
Low-dimensional ice trapped in nanocapillaries is a fascinating phenomenon and is ubiquitous in our daily lives. As a decisive factor of the confinement effect, the size of nanocapillary significantly affects the critical crystallization…
Two-dimensional fullerene networks have been synthesized in several forms [Hou et al., Nature 606, 507 (2022)], and it is unknown which monolayer form is stable at ambient condition. Using first principles calculations, I show that the…
Topological phases, especially topological crystalline insulators (TCIs), have been intensively explored observed experimentally in three-dimensional (3D) materials. However, the two-dimensional (2D) films are explored much less than 3D…
The structural nature of high-density amorphous ice (HDA), which forms through low-temperature pressure-induced amorphization of the 'ordinary' ice I, is heavily debated. Clarifying this question is not only important for understanding the…
Ice Ih, the most stable phase of water at ambient pressure, is a stacking of the honeycomb network of water molecules H2O. What if one layer of ice is exfoliated and confined to a two-dimensional (2D) sheet? Martyite Zn3(V2O7)(OH)2 2H2O, a…
The D2O ice VI to ice XV hydrogen ordering phase transition at ambient pressure is investigated in detail with neutron diffraction. The lattice constants are found to be sensitive indicators for hydrogen ordering. The a and b lattice…
We have studied, using molecular dynamics simulations, the pressure-induced melting in a monolayer of soft repulsive spherocylinders whose centers of mass are constrained to move on the surface of a sphere. We show that the orientational…
Electronic structure calculations on the low dimensional spin-1/2 compound TiOCl were performed at several pressures in the orthorhombic phase, finding that the structure is quasi-one-dimensional. The Ti3+ (d1) ions have one t2g orbital…
The paper discusses the features of supercooled water thin film of width $d=3.97$~nm contained by the perfect graphene layers and crystallizing under external stationary electric field. It was found that the electric field applied…
We report on a computer simulation study of a Lennard-Jones liquid confined in a narrow slit pore with tunable attractive walls. In order to investigate how freezing in this system occurs, we perform an analysis using different order…
(Shortened) Thermal instability of partially ionized plasma is investigated by linear perturbation analysis. According to the previous studies under the one fluid approach, the thermal instability is suppressed due to the magnetic pressure.…