Related papers: First-Principles Study of Mg-Induced Phase Stabili…

Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The…

Metalorganic chemical vapor deposition (MOCVD) of GaN layers doped with Mg atoms to the recognized optimum level of [Mg] $\sim2 \times 10^{19}$ cm$^{-3}$ has been performed. In a sequence of MOCVD runs, operational conditions, including…

We investigate the effects of Fe and Co substitutions on the phase stability of the martensitic phase, mechanical, electronic and magnetic properties of magnetic shape memory system Mn$_{2}$NiGa by first-principles Density functional…

While diverse fracture characteristics have been observed in liquid metal embrittlement (LME) depending on the solid-liquid metal pairs, the penetration of nanometer-thick liquid metal films along the grain boundary has been identified as…

The magneto-optical properties of the ferromagnetic semiconductor Ga$_{1-x}$Mn$_{x}$As are studied within the dynamical mean-field approximation (DMFA). A material-specific multiband $sp^{3}$ tight-binding Hamiltonian is employed for the…

Ion implantation of Mn combined with pulsed laser melting is employed to obtain two representative compounds of dilute ferromagnetic semiconductors (DFSs): Ga1-xMnxAs and In1-xMnxAs. In contrast to films deposited by the widely used…

In this paper, we report first principles calculations based on density functional theory to reveal the effects of selected adatoms (Li, Na, K, Be, Mg, Ca, B, C, N, O, Al, Si, P, Ga, Ge, As, Se and S) adsorption on GaX ( where X=S, Se)…

In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…

To explore the combined effects of partial thermal stable stratification and magnetic back-reaction within Earth's tangent cylinder, we study the onset of magnetoconvection in an infinite plane layer subject to horizontal magnetic field…

We present a study of three-mode parametric instability in large-scale gravitational-wave detectors. Previous work used a linearised model to study the onset of instability. This paper presents a non-linear study of this phenomenon, which…

A mild annealing procedure was recently proposed for the scalable enhancement of graphene oxide (GO) properties with the oxygen content preserved, which was demonstrated to be attributed to the thermally driven phase separation. In this…

Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ($\sim$ 3 V) intercalation cathode offer a realistic design pathway toward significantly surpassing the energy storage performance of traditional…

Depositing monolayer graphene on a transition metal dichalcogenide (TMD) semiconductor substrate has been shown to change the dynamics of the electronic states in graphene, inducing spin orbit coupling (SOC) and staggered potential effects.…

The interfacial instability in a two-phase mixing layers between parallel gas and liquid streams is important to two-phase atomization. Depending on the inflow conditions and fluid properties, interfacial instability can be convective or…

Germanates are often used as structural analogs of planetary silicates. We have explored the high-pressure phase relations in Mg$_2$GeO$_4$ using diamond anvil cell experiments combined with synchrotron x-ray diffraction and computations…

Density functional theory $(DFT)$ studies show that doping of $3d TM$ atoms into $Mg_4^{0,+} (TMMg_3^{0,+})$ can alter the endothermic nature of molecular hydrogen adsorption on bare $Mg_4^{0,+}$. $H_2$ adsorption on $TMMg_3^{0,+}$ clusters…

We report the first measurements of the effect of pressure on vibrational modes in emulsions, which serve as a model for soft frictionless spheres at zero temperature. As a function of the applied pressure, we find that the density of…

Hybridization of semiconducting and magnetic materials into a single heterostructure is believed to be potentially applicable to the design of novel functional spintronic devices. In the present work we report epitaxial stabilization of…

Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…

Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…