Related papers: Density functional theory calculation and thermody…
The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…
By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The materials…
Weathering of silicate rocks at a planetary surface can draw down CO$_2$ from the atmosphere for eventual burial and long-term storage in the planetary interior. This process is thought to provide an essential negative feedback to the…
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…
A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and…
The effective pair potentials between different kinds of dendrimers in solution can be well approximated by appropriate Gaussian functions. We find that in binary dendrimer mixtures the range and strength of the effective interactions…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
Leveraging available measurements of our environment can help us understand complex processes. One example is Argo Biogeochemical data, which aims to collect measurements of oxygen, nitrate, pH, and other variables at varying depths in the…
The Fermi surface is an abstract object in the reciprocal space of a crystal lattice, enclosing the set of all those electronic band states that are filled according to the Pauli principle. Its topology is dictated by the underlying lattice…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…
The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…
Hydrous minerals contribute largely to the transport and distribution of water into the mantle of earth to regulate the process of deep-water cycle. Brucite is one of the simplest layered dense hydrous mineral belonging to MgO-SiO2-H2O…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…