相关论文: Off-centered Pb interstitials in PbTe

The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…

In this work, we have investigated the precursor effects to superconductivity in BaPb$_{0.75}$Bi$_{0.25}$O$_3$ using temperature dependent resistivity, x-ray diffraction technique and photoemission spectroscopy. The present compound…

It was generally assumed that weak van der Waals interactions exist between neighboring layers in the two-dimensional group-IV chalcogenides. Using PbSe as a prototypal example, however, we find additional strong coupling between the Pb-Pb…

Material challenges are the key issue in Majorana research where surface disorder constrains device performance. Here, we tackle this challenge by embedding PbTe nanowires within a lattice-constant-matched crystal. The wire edges are shaped…

We have synthesized single crystals of Yb$_{2}$Pt$_{2}$Pb, which crystallize in the layered U$_{2}$Pt$_{2}$Sn-type structure, where planes of Yb ions lie on a triangular network. We report here the first results of magnetization, specific…

We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density.…

Sputtering of PbTe crystals by Ar plasma with ion energies 50-550 eV is investigated. A dependence of sputter yields of the Te and Pb on the sputtering ion energy and sputtering time is measured. New phenomena: aperiodical oscillations of…

The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…

Using the method of anharmonic lattice statics, we calculate the equilibrium structure of steps on 180^o ferroelectric domain walls (DW) in PbTiO_3. We consider three different types of steps: i) Ti-Ti step that joins a Ti-centered DW to a…

We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…

Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal…

This work quantifies the effect of misfit and threading dislocations on the surface energies of PbTe-PbSe interfaces, with the defect structures of the interfaces being obtained from atomistic and multiscale simulations of their…

Intercalation is a robust approach for modulating the properties of epitaxial graphene on SiC and stabilizing two-dimensional (2D) intercalant layers at the graphene/SiC interface. In this work, we present synchrotron-based angle resolved…

In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…

We report measurement of inelastic loss in dense and cold metastable ytterbium (Yb[$^3P_2$]). Use of an optical far-off-resonance trap enables us to trap atoms in all magnetic sublevels, removing multichannel collisional trap loss from the…

Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…

The correlations between event-by-event fluctuations of symmetry planes are measured in Pb--Pb collisions at a centre-of-mass energy per nucleon pair $\sqrt{s_{\mathrm{NN}}}$ = 5.02 TeV recorded by the ALICE detector at the Large Hadron…

The buckled structure of silicene leads to the possibility of new kinds of line defects that separate regions with reversed buckled phases. In the present work we show that these new grain boundaries have very low formation energies, one…

In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…

The presence of defects in solids formed by active particles breaks their discrete translational symmetry. As a consequence, many of their properties become space-dependent and different from those characterizing perfectly ordered…