相关论文: Structures and finite-temperature abundances of de…

Recent work shows that density functional theory calculations accurately describe materials exhibiting turbostratic disorder between layers of incommensurate constituents. These calculations approximate one of the constituents as a finite…

Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…

We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…

Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with…

Electrides are ionic solids that consist of cationic frameworks and anionic electrons trapped in the voids of lattices. Organic electrides exist in a large abundance, but the thermal instability at room temperature and sensitivity to…

A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…

In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-Al alloys. We have used ab initio framework in order to…

Trajectories provide dynamical information that is discarded in free energy calculations, for which we sought to design a scheme with the hope of saving cost for generating dynamical information. We first demonstrated that snapshots in a…

Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…

Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…

We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…

The density and correlations of topological defects are investigated numerically in a model of a d=2 elastic medium subject to a periodic quenched random potential. The computed density of defects decreases approximately exponentially with…

Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…

The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…

We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…

Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…

We consider a chaotic many-body system (i.e., one that satisfies the eigenstate thermalization hypothesis) that is split into two subsystems, with an interaction along their mutual boundary, and study the entanglement properties of an…

Using density functional theory (DFT) calculations, we have systematically investigated the thermodynamic properties and structural stabilities of thorium dioxide (ThO$_2$). Based on the calculated phonon dispersion curves, we calculate the…

We study the stability and structure of vortices emerging in two-dimensional quantum dots in high magnetic fields. Our results obtained with exact diagonalization and density-functional calculations show that vortex structures can be found…