Bulk NdNiO3 exhibits a metal-to-insulator transition (MIT) as the temperature is lowered that is also seen in tensile strained films. In contrast, films that are under a large compressive strain typically remain metallic at all temperatures. To clarify the microscopic origins of this behavior, we use position averaged convergent beam electron diffraction in scanning transmission electron micros...

Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, has emerged as a promising material for biomedical applications with great potential. Nonetheless, understanding the wetting and diffusive properties of bio-fluids on phosphorene which are of fundamental importance to these applications remains elusive. In this work, using molecular dynamics (MD) simulations, we investigated the...

Biaxial tensile strained Si grown on SiGe virtual substrates will be incorporated into future generations of CMOS technology due to the lack of performance increase with scaling. Compressively strained Ge-rich alloys with high hole mobilities can also be grown on relaxed SiGe. We review progress in strained Si and dual channel heterostructures, and also introduce high hole mobility digital allo...

Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring opening of trans-3,4-dimethylcyclobutene (tDCB) with on-the-fly semiempirical molecular dynamics. T...

The compressive strain effect on the magnetic ground state and electronic structure of strained GdTiO3 has been studied using the first-principles method. Unlike the cases of congeneric YTiO3 and LaTiO3, both of which become the A-type antiferromagnetism on the (0 0 1) LaAlO3 substrate despite their contrastive magnetism, the ground state of strained GdTiO3 on the LaAlO3 substrate changes from ...

Compressively strained InSb structures aimed for p-channel heterostructure field effect transistors (HFETs) are analysed in order to maximise their hole mobility. We optimise the heterostructure by the change of the material composition, thickness of the layers and position of δ-doping. The splitting of light and heavy hole bands in compressively strained channels are calculated by nextnano sof...

A theory of a lateral stress relaxation in a fluid bilayer membrane under a step-like pressure pulse is proposed. It is shown theoretically that transfer of lipid molecules into a strained region may lead to a substantial decrease of the membrane’s free energy due to local relaxation of the stress. Simultaneously, this same effect also causes appearance of the spontaneous curvature of the membr...

We show by Monte Carlo simulation that electron mobility is greater when strained-silicon inversion layers are grown on SiGe-on-insulator substrates than when unstrained-silicon-on-insulator devices are employed ~as experimentally observed!. However, the electron mobility in strained-Si/SiGe-on-insulator inversion layers is strongly dependent on the strained-silicon layer thickness, TSi , due t...

Employment of the <100> channel direction in a strained-Si0.8Ge0.2 p-MOSFET provides a hole mobility enhancement as large as 25% and a parasitic resistance reduction of 20% compared to a <110> strained-Si0.8Ge0.2 channel p-MOSFET, which already has a better mobility and threshold voltage roll-off than the Si p-MOSFET. These results suggest that the <100> strained-SiGe-channel p-MOSFET can be us...

Unsaturated bridges that link the two cyclopentadienyl ligands together in strained ansa metallocenes are rare and limited to carbon-carbon double bonds. The synthesis and isolation of a strained ferrocenophane containing an unsaturated two-boron bridge, isoelectronic with a C=C double bond, was achieved by reduction of a carbene-stabilized 1,1'-bis(dihaloboryl)ferrocene. A combination of spect...