相关论文: Off-centered Pb interstitials in PbTe

Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…

Using an optical potential with subwavelength resolution in the form of sharp $\delta$-like peaks, new potential landscapes are created with increased anharmonicity in placement of lattice band energies and more favorable energy scales. In…

Flat energy bands of model lattice Hamiltonians provide a key ingredient in designing dispersionless wave excitations and have become a versatile platform to study various aspects of interacting many-body systems. Their essential merit lies…

Metal halide perovskites show exceptional potential for solar energy, thermoelectrics, catalysis, and other photochemical technologies, with performance rooted in electronic structure-driven properties. In ABX3 halide perovskites, localized…

Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance thermoelectrics, Pb-Ag-Sb-Te alloys. The observed nanoscale inhomogeneities are shown to be…

A study based on density functional theory calculations was performed for the three charge states of interstitial hydrogen in Yttria. The present calculations were carried out by employing the GGA-PBE and the HSE06 exchange-correlation…

In this study, we systematically investigate the thermal and electronic transport properties of two-dimensional PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning…

I study the stability of off-center low-density more or less spherical (fat) bubbles in clusters of galaxies and in planetary nebulae (PNs) to Rayleigh-Taylor (RT) instability. As the bubble expands and decelerates, the interface between…

Local distortions of the crystal structure and their influence on the electronic structure, electron-phonon interaction, and superconductivity are theoretically studied in the superconducting high-entropy alloy (HEA)…

The temperature dependences of the total, crystal lattice and electronic thermal conductivities were investigated in films of topological insulators p-Bi$_{0.5}$Sb$_{1.5}$Te$_{3}$ and p-Bi$_{2}$Te$_{3}$ formed by discrete and thermal…

Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…

We present results of electrochemical deposition of superconducting Pb in the pores of templates prepared by self-assembly from colloidal suspensions of polystyrene latex spheres. This technique enables us to create highly ordered…

We present ab-initio studies of band offsets, formation energy, and stability of (100) heterojunctions between (Zn,Be)(Se,Te) zincblende compounds, and in particular of the lattice-matched BeTe/ZnSe interface. Equal band offsets are found…

We report an unexpected mechanism by which an epitaxial interface can form between materials having strongly mismatched lattice constants. A simple model is proposed in which one material tilts out of the interface plane to create a…

B diffusion measurements are used to probe the basic nature of self-interstitial 'point' defects in Ge. We find two distinct self-interstitial forms - a simple one with low entropy and a complex one with entropy ~30 k at the migration…

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,…

The stability of a high-symmetry $P4mm$ polar phase in seventeen short-period ferroelectric perovskite superlattices with polar discontinuity is studied from first principles within the density-functional theory. It is shown that in most…

We performed x-ray diffraction studies on a series of (1-$x$)Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$-$x$PbTiO$_3$ (PZN-$x$PT) single crystals with different incident photon energies, and therefore different penetration depths. Our results show that…

We study a continuum model of the weakly interacting Bose gas in the presence of an external field with minima forming a triangular lattice. The second lowest band of the single-particle spectrum ($p$-band) has three minima at non-zero…

Jet production in PbPb collisions at a nucleon-nucleon center-of-mass energy of 2.76 TeV was studied using the CMS detector at the LHC, using a data sample corresponding to an integrated luminosity of 6.7 inverse microbarn. Dijets were…