Related papers: First-principles calculation of electroacoustic pr…

The vibrational spectra of CdSe/CdS superlattices (SLs) with different layer thicknesses are calculated from first principles within the density functional theory. It is shown that, along with folded acoustic and confined optical modes, a…

In recent experiments the irradiation of insulators of perovskite type with swift heavy ions under glancing incidence has been shown to provide a unique means to generate periodically arranged nanodots at the surface. The physical origin of…

The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…

Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport and superconducting properties, and bring to fore theoretical challenges posed by f-electron systems. First principle calculations…

Employing first-principles calculations we study the structural, electronic and magnetic properties of the [Sc$_{1-x}$V$_x$]C and [Sc$_{1-x}$V$_x$]Si alloys. In their equilibrium rocksalt structure all alloys are non-magnetic. The…

First-principles, density-functional-based electronic structure calculations are employed to study the changes in the electronic properties of ZnC_{y}Ni_{3} and MgC_{y}Ni_{3} using the Korringa-Kohn-Rostoker coherent-potential approximation…

This paper presents progress towards the large-scale manufacturability of piezo- and ferroelectric Al$_{1-x}$Sc$_x$N thin films with very high Sc content. Al$_{0.6}$Sc$_{0.4}$N layers were deposited by reactive sputtering from a 300 mm…

First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…

We investigate the synthesis of 340-nm-thick Sc$_x$Al$_{1-x}$N layers with $0 \leq x \leq 0.35$ on AlN-buffered Si(111) by plasma-assisted molecular beam epitaxy. We employ an AlN nucleation layer under conditions giving rise to…

We present fabrication of 570-um-thick, millimeter-sized soda-lime-silicate float glass blocks with a 1-um-thick AlN-thin-film piezoelectric transducer sandwiched between thin metallic electrodes and deposited on the top surface. The…

Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…

Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the self-consistent field part of the calculations, the Hartree-Fock program Crystal has been used.…

The mechanical and electrical response of acoustophoretic microfluidic devices attached to an ac-voltage-driven piezoelectric transducer is studied by means of numerical simulations. The governing equations are formulated in a variational…

We report first principles density functional calculations of the spontaneous polarizations, piezoelectric constants and elastic constants for the II-VI wurtzite structure ZnO, MgO and CdO. Using our self interaction corrected…

We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes.

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…

Employing first-principle electronic structure calculations, we study the magnetic and electronic properties of the XY (X= Mg, Ca, Sr and Y= N, P, As, Sb) compounds crystallizing in the zincblende structure. The Ca and Sr alkaline-earth…

Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…

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…