Related papers: Density functional theory calculation and thermody…
While the theory of diffusion of a single Brownian particle in confined geometries is well-established by now, we discuss here the theoretical framework necessary to generalize the theory of diffusion to dense suspensions of strongly…
Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R$\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of…
We present LDA+U calculations of high temperature elastic properties of bridgmanite with composition (Mg$_{(1-x)}$Fe$_{x}^{2+}$)SiO$_3$ for $0\le{x}\le0.125$. Results of elastic moduli and acoustic velocities for the Mg-end member (x=0)…
Neutral exospheres of the Moon, Mercury, and several other solar system bodies consist of particles on ballistic trajectories. Here, the vertical density profile of a surface-bounded exosphere is calculated using thermodynamic averages of…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
The energetics and the electronic structure of methylammonium lead bromine (CH3NH3PbBr3) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the…
Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
Different computational scheme for calculating surface integrals in anisotropic Brillouin zones are compared. The example of the transport distribution function (plasma frequency) of the thermoelectric Material \BiTe near the band edges…
The Earth acts as a gigantic heat engine driven by decay of radiogenic isotopes and slow cooling, which gives rise to plate tectonics, volcanoes, and mountain building. Another key product is the geomagnetic field, generated in the liquid…
Earths lower mantle extending from 670 to 2,990 km deep is predominantly composed of a perovskite-type (Mg,Fe)SiO3 phase1,2. The perovskite phase undergoes a structural phase transition to a post-perovskite phase responsible for D" layer…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
Density-functional calculations are used to study various plausible structures of the wurtzite InN $(0001)$ and $(000{\bar 1})$ surfaces. These structures include the unreconstructed surfaces, surfaces with monolayers of In or N, several…
This work is a natural extension of the authors previous work, Multiple scattering theory for heterogeneous elastic continua with strong property fluctuation, theoretical fundamentals and applications, which established the foundation for…
Earth's mantle nitrogen (N) content is comparable to that found in its N-rich atmosphere. Mantle N has been proposed to be primordial or sourced by later subduction, yet its origin has not been elucidated. Here we model N partitioning…
Magnesium (Mg) has mechanical properties similar to bone tissue, and Mg ions take part in the metabolism. This makes Mg of interest for biocompatible degradable body implants, provided that its high corrosion rate can be inhibited. Slightly…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…