Related papers: Off-centered Pb interstitials in PbTe
We present a combined single-crystal x-ray diffuse scattering and ab-initio molecular dynamics study of lead telluride, PbTe. Well-known for its thermoelectric and narrow-gap semiconducting properties, PbTe recently achieved further…
The temperature dependence of the local structure of PbSe has been investigated using pair distribution function (PDF) analysis of x-ray and neutron powder diffraction data and density functional theory (DFT) calculations. Observation of…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
PbSe, a predicted two-dimensional (2D) topological crystalline insulator (TCI) in the monolayer limit, possess excellent thermoelectric and infrared optical properties. Native defects in PbSe take a crucial role for the applications.…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
Lead chalcogenides such as PbS, PbSe, and PbTe are of interest for their exceptional thermoelectric properties and strongly anharmonic lattice dynamics. Although PbTe has received the most attention, PbSe has a lower thermal conductivity…
Despite being the archetypal thermoelectric material, still today some of the most exciting advances in the efficiency of these materials are being achieved by tuning the properties of PbTe. Its inherently low lattice thermal conductivity…
Local symmetry breaking in complex materials is emerging as an important contributor to materials properties but is inherently difficult to study. Here we follow up an earlier structural observation of such a local symmetry broken phase in…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
A systematic theoretical study of two PbTe-based ternary alloys, Pb1-xCdxTe and Pb1-xMnxTe, is reported. First, using ab initio methods we study the stability of the crystal structure of CdTe - PbTe solid solutions, to predict the…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
A survey is presented of the dynamic features of non-itinerant off-center defects in crystals, such as rotation-like reorientation of isolated species by either impurity or host ions. The occurrence of off-center displacements in…
Neutron diffraction measurements were carried out on single crystals and powders of Yb2Pt2Pb, where Yb moments form planes of orthogonal dimers in the frustrated Shastry-Sutherland Lattice (SSL). Yb2Pt2Pb orders antiferromagnetically at…
We have examined the local structure of PMN-PT and PZN-PT solid solutions using density functional theory. We find that the directions and magnitudes of cation displacement can be explained by an interplay of cation-oxygen bonding,…
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…
Heteroepitaxial structures based on Bi$_{2}$Te$_{3}$-type topological insulators (TIs) exhibit exotic quantum phenomena. For optimal characterization of these phenomena, it is desirable to control the interface structure during film growth…
The effect of intermixing at the interface of short period PbTiO$_3$/SrTiO$_3$ superlattices is studied using first-principles density functional theory. The results indicate that interfacial intermixing significantly enhances the…
A computational method is presented to measure the spectrum of segregation energies for an interstitial solute at grain boundaries (GBs) in a polycrystal. For the Pd-H system, that spectrum of GB interstitial segregation energies is found…
Lattices with a basis can host crystallographic defects which share the same topological charge (e.g.~the Burgers vector $\vec b$ of a dislocation) but differ in their microscopic structure of the core. We demonstrate that in insulators…
The interactions between electrons and phonons drive a large array of technologically relevant material properties including ferroelectricity, thermoelectricity, and phase-change behaviour. In the case of many group IV-VI, V, and related…