相关论文: Strain Relaxation Mechanisms and Local Structural …

In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy $\text{Zn}\text{Se}_x\text{S}_{1-x}$ in the wurtzite…

We calculate the electronic structure of germanium-tin (Ge$_{1-x}$Sn$_{x}$) binary alloys for $0 \leq x \leq 1$ using density functional theory (DFT). Relaxed alloys with semiconducting or semimetallic behaviour as a function of Sn…

The strain-relaxation mechanism of a set of Si$_{0.6}$Ge$_{0.4}$ linearly graded buffers (LGBs), grown following different temperature profiles, has been investigated by means of defect-etching and variable-temperature high-resolution X-ray…

Raman light scattering, low-temperature photoluminescence, light-scattering tomography, and hydrogenation were used to investigate optical properties of defects in strain-relaxed Si_{1-x}Ge_x (0.05 \le x \le 0.50) alloys. The…

Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…

We have theoretically examined the size dependence of the equilibrium lattice constant of nanocrystals of Si, GaAs and CdSe. While deviations from the bulk lattice constant are as large as 1-2% for unpassivated nanocrystals of Si, the…

We extend the previous 30-band $k$$\cdot$$p$ model effectively employed for relaxed Ge$_{1-x}$Sn$_{x}$ alloy to the case of strained Ge$_{1-x}$Sn$_{x}$ alloy. The strain-relevant parameters for the 30-band $k$$\cdot$$p$ model are obtained…

The natural and true band profiles at heterojunctions formed by hexagonal Si$_x$Ge$_{1-x}$ alloys are investigated by a variety of methods: density functional theory for atomic geometries, approximate quasiparticle treatments for electronic…

The explosion of artificial intelligence, possible end of Moore's law, dawn of quantum computing and continued exponential growth of data communications traffic have brought new urgency to the need for laser integration on the diversified…

A systematic theoretical study of the electronic and optical properties of Ga$_{1-x}$In$_x$As self-assembled quantum-wires (QWR's) made of short-period superlattices (SPS) with strain-induced lateral ordering is presented. The theory is…

Strain-engineering in SiGe nanostructures is fundamental for the design of optoelectronic devices at the nanoscale. Here we explore a new strategy, where SiGe structures are laterally confined by the Si substrate, to obtain high tensile…

Results of the idealized mode-coupling theory for the structural relaxation in suspensions of hard-sphere colloidal particles are presented and discussed with regard to recent light scattering experiments. The structural relaxation becomes…

We investigate the mechanical properties of freely suspended nanostrings fabricated from tensile-stressed, crystalline In$_{1-x}$Ga$_{x}$P. The intrinsic strain is a consequence of the epitaxial growth given by the lattice mismatch between…

Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while…

The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…

A two dimensional amorphous material is modeled as an assembly of mesoscopic elemental pieces coupled together to form an elastically coherent structure. Plasticity is introduced as the existence of different minima in the energy landscape…

On the basis of the pseudopotential plane-wave(PP-PW) method and the local-density-functional theory(LDFT), this paper studies energetics, stress-strain relation, stability and ideal strength of $\beta $-SiC under various loading modes,…

For small tension the response of a solid to an applied stress is given by Hooke's law. Outside this linear regime the relation between stress and strain is no longer universal and at present there is no satisfactory insight on how to…

According to Vegard's law, larger radius atoms substitute for smaller atoms in a solid solution would enlarge the lattice parameters. However, by first-principles calculations, we have observed unusual lattice shrinkage when W replaces Ge…

Silicon-Germanium (Si$_{1-x}$Ge$_x$) layers are commonly used as stressors in the gate of MOSFET devices. They are expected to introduce a beneficial stress in the drift and channel regions to enhance the electron mobility. When reducing…