Related papers: First-principles study of lithium-doped carbon cla…
We predict superconductivity for the carbon-boron clathrate SrB3C3 at 27-43 K for Coulomb pseudopotential (mu*) values between 0.17 and 0.10 using first-principles calculations with conventional electron-phonon coupling. Electrical…
Recent discovery of superconductive rare earth/actinide superhydrides has ushered in a new era of superconductivity research at high pressures. This distinct type of clathrate metal hydrides was first proposed for alkaline-earth-metal…
Two sets of samples were synthesized at 3.5 GPa near the point of C60 cage collapse at different annealing times. A clear structural transformation from mixture of C60 polymeric phases to graphite-like hard carbon phase was confirmed by…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
A periodic potential applied to a nanotube is shown to lock electrons into incompressible states that can form a devil's staircase. Electron interactions result in spectral gaps when the electron density (relative to a half-filled Carbon…
The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170-190 GPa. However, the…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the so-called LCBOP models) account well for many of…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
Diamond Si is a semiconductor with an indirect band gap that is the basis of modern semiconductor technology. Although many metastable forms of Si were observed using diamond anvil cells for compression and chemical precursors for…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
Despite the significant attention it has garnered over the last thirty years, the paradigmatic material strontium ruthenate remains the focus of critical questions regarding strongly correlated materials. As an alternative platform to…
Temperature constraints are highly desirable in the experimental setup when seeking the synthesis of new carbon structures. Fluctuations of the Dirac field result in temperature-dependent corrections to the Helfrich-Canham formulation,…
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates…
Inorganic clathrates such as Ba$_8$Ga$_{x}$Ge$_{46-x}$ and Ba$_8$Al$_{x}$Si$_{46-x}$ commonly exhibit very low thermal conductivities. A quantitative computational description of this important property has proven difficult, in part due to…
The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of…