相关论文: First principle study of intrinsic defects in hexa…
Carbon contamination is a significant concern for proton-conducting oxides in the cerate and zirconate family, particularly for BaCeO$_3$. Here, we use first-principles calculations to evaluate carbon stability in SrCeO$_3$, BaCeO$_3$,…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
In this work we present ab initio calculations of the formation energies and stability of different types of multi-vacancies in carbon nanotubes. We demonstrate that, as in the case of graphene, the reconstruction of the defects has drastic…
Certain intrinsic point defects in silicon carbide are promising quantum systems with efficient spin-photon interface. Despite carbon vacancy in silicon carbide is an elementary and relatively abundant intrinsic defect, no optical signal…
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…
A detailed understanding of energy transduction is crucial for achieving precise control of energy flow in complex, integrated systems. In this context, carbon nanotubes (CNTs) are intriguing model systems due to their rich,…
Stability of oxygen point defects in Ruddlesden-Popper oxides (La$_{1-x}$Sr$_{x}$)$_{2}$MO$_{4{\pm}{\delta}}$ (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Biomolecular condensates organize biochemical processes by spatially concentrating molecules while allowing for dynamic exchange with their surroundings. However, transport across their interface can be strongly attenuated, leading to…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
Reduced transport and localization in isolated quantum systems are typically attributed to spatially-extended disorder, but may also emerge from the influence of a few controllable defects. We show here how a single defect profoundly…
Dislocations can climb out of their glide plane by absorbing (or emitting) point defects (vacancies and self-interstitial atoms (SIAs)). In contrast with conservative glide motion, climb relies on the point defects' thermal diffusion and…
We investigate an excitonic peak appearing in low-temperature photoluminescence of monolayer transition metal dichalcogenides (TMDCs), which is commonly associated with defects and disorder. First, to uncover the intrinsic origin of…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
We have considered the thermal equilibrium in pre-protostellar cores in the approximation where the dust temperature is independent of interactions with the gas and where the gas is heated both by collisions with dust grains and ionization…
The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc-Fe. First of all, the ground state properties of the…
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…
Due to their high strength and advantageous high-temperature properties, tungsten-based alloys are being considered as plasma-facing candidate materials in fusion devices. Under neutron irradiation, rhenium, which is produced by nuclear…
Fuel-lean hydrogen combustion systems hold significant potential for low pollutant emissions, but are also susceptible to intrinsic combustion instabilities. While most research on these instabilities has focused on flames without wall…
This paper explores the driving of low-level hydrodynamical activity in protoplanetary-disc dead zones. A small adverse radial entropy gradient, ordinarily stabilised by rotation, excites oscillatory convection (`convective overstability')…