相关论文: Stability of wurtzite semi-polar surfaces: algorit…

Polarized and azimuthal dependencies of optical second harmonics generation (SHG) at the surface of noncentrosymmetric semiconductor crystals have been measured on polished surfaces of ZnSe(100), using a fundamental wavelength of 1.06$\mu…

Room temperature ferroelectricity is observed in lattice-matched ~18% ScAlN/GaN heterostructures grown by molecular beam epitaxy on single-crystal GaN substrates. The epitaxial films have smooth surface morphologies and high crystallinity.…

We investigated the high temperature decomposition behavior of wurtzite phase Ti$_{1-x}$Al$_{x}$N films using experimental methods and first-principles calculations. Single phase metastable wurtzite Ti$_{1-x}$Al$_{x}$N (x = 0.65, 0.75, 085…

Self-assembled, semimetallic ErSb single crystal nanostructures, grown by molecular beam epitaxy, are embedded within a semiconductor GaSb matrix. Formation, evolution and orientation of a variety of nanostructures, including spherical…

The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and…

We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wavefunction-based molecular quantum chemistry. To…

The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…

In present work we calculated the three components of polarization in phenomenological theory framework by consideration of three Euler-Lagrange equations, which include mismatch effect and influence of misfit dislocations, surface tension…

Mesoparticles consisting of a hard core and a soft corona like polymer-grafted nanoparticles (PGNPs) can assemble into various superlattice structures, in which each mesoparticle assumes the shape of the corresponding Wigner-Seitz (or…

A very large thermoelectric figure of merit ZT = 6 at 380 K has recently been reported in Fe$_2$V$_{0.8}$W$_{0.2}$Al under thin-film form (Hinterleitner et al., Nature 576 (2019) 85). Under this form, Fe$_2$V$_{0.8}$W$_{0.2}$Al…

The relative stability of two-dimensional soft quasicrystals is examined using a recently developed projection method which provides a unified numerical framework to compute the free energy of periodic crystal and quasicrystals. Accurate…

Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…

In the effective-mass approximation, the step-like crystal potential of a wurtzite semiconductor heterostucture should be supplemented by Dirac delta-function heterointerface terms. They stem from the difference in the Bloch functions of…

The induced surface charges appear to diverge when dielectric particles form close contacts. Resolving this singularity numerically is prohibitively expensive because high spatial resolution is needed. We show that the strength of this…

We derive the semiclassical WKB quantization condition for obtaining the energy band edges of periodic potentials. The derivation is based on an approach which is much simpler than the usual method of interpolating with linear potentials in…

We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…

Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…

The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign…