Related papers: Local lattice potentials and steady-state vacancie…
Colloidal crystals formed by size-asymmetric binary particles co-assemble into a wide variety of colloidal compounds with lattices akin to ionic crystals. Recently, a transition from a compound phase with a sublattice of small particles to…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
It is commonly accepted that the peak effect (PE) in the critical current density of type II superconductors is a consequence of an order-disorder transition in the vortex lattice (VL). Examination of vortex lattice configurations (VLCs) in…
With the help of Monte Carlo simulations and a mean-field theory, we investigate the ordered steady-state structures resulting from the motion of a single vacancy on a periodic lattice which is filled with two species of oppositely…
Interstitials and vacancies in the Abrikosov phase of clean Type II superconductors are line imperfections, which cannot extend across macroscopic equilibrated samples at low temperatures. We argue that the entropy associated with line…
The development of super-hard materials has recently focused on systems containing a heavy transition metal and light main group elements. Niobium carbides and nitrides have previously been identified as potential candidates, however, the…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
The influence of collective phonon excitations, due to intersite atomic interactions, on the stability of optical lattices is analyzed. These phonon excitations are shown to essentially reduce the ability of atoms to be localized. The…
In superconductors, and in other systems with a local U(1) gauge invariance, there are two mechanisms that form topological defects in phase transitions. In addition to the standard Kibble mechanism, thermal fluctuations of the magnetic…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…
Equilibrium vortex configuration in conventional type II superconductors containing columnar defects is theoretically investigated. Near the upper critical field a single defect causes a strong local deformation of the vortex lattice. This…
A theory for an electron affinity of ionic clusters is proposed both in a quasiclassical approach and with quantization of a polarization electric field in a nanoparticle. An interaction of an electron with longitudinal optical phonons in…
Normal operations of electrochemical devices such as solid oxide fuel cells (SOFC), solid oxide electrolyzer cells (SOEC) and lithium ion batteries (LIB) sometimes fail because of unexpected formation of internal phases. These phases…
The influence of local magnetic moment formation around three kinds of vacancies on the electron conduction through metallic single-wall carbon nanotubes is studied by use of the Landauer formalism within the coherent regime. The method is…
Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated superlattices of lattice-matched perovskite titanates…
The local electronic states around a single As (Te, Se) vacancy are investigated in order to shed light on the role of ligands in a series of iron-based superconductors. Such a vacancy can produce a local hopping correction ranging from…
Critical behavior of solitonic waveforms of Bose-Einstein condensates in optical lattices (OL) has been studied in the framework of continuous mean-field equation. In 2D and 3D OLs bright matter-wave solitons undergo abrupt delocalization…