Related papers: Off-centered Pb interstitials in PbTe
We present first-principles calculations of the structural phase behavior of the [1:1] \pzta\ superlattice and the \ptoa\ and \pzoa\ parent compounds as a function of in-plane epitaxial strain. A symmetry analysis is used to identify the…
Measurements from the CMS experiment at the LHC of dihadron correlations for charged particles produced in PbPb collisions at a nucleon-nucleon centre-of-mass energy of 2.76 TeV are presented. The results are reported as a function of the…
We have investigated morphology of the lateral surfaces of PbTe crystal samples grown from melt by the Bridgman method sputtered by Ar+ plasma with ion energy of 50-550 eV for 5-50 minutes under Secondary Neutral Mass Spectrometry (SNMS)…
We present the crystal structure and low temperature electronic transport properties of the intermetallic commonly known as BeB_2. In contrast to the much simpler AlB_2-type structure of the 39K superconductor MgB_2, BeB_2 forms a complex…
Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in the gas phase, by analysis of their vibrational spectra.…
The stability of intrinsic point defects in Be$_{12}$X intermetallics (where X = Ti, V, Mo or W) are predicted using density functional theory simulations and discussed with respect to fusion energy applications. Schottky disorder is found…
We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…
Interstitials and vacancies in the Abrikosov phase of clean Type II superconductors are line imperfections, which cannot extend across macroscopic equilibrated samples at low temperatures. We argue that the entropy associated with line…
The ultra-high efficiency and cost-effective photovoltaics based on halide preovskites have brought a revolution to ongoing photovoltaic research, surpassing the expectations of the scientific community. However, structural stability is a…
The competitions between ferroelectric and rotational instabilities in rhombohedral PZT near x = 0.5 are investigated using first principles density functional supercell calculations. As expected, we find a strong ferroelectric instability.…
The extrusion of polymer melts is known to be susceptible to `melt fracture' instabilities, which can deform the extrudate, or cause it to break entirely. Motivated by this, we consider the impact that the recently discovered polymer…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
The vibronic mixing by an odd-parity vibrational mode of two opposite-parity nearly-degenerate electronic states at a molecular site may drive the small polaron off-center. An associated electric dipole may occur due to broken inversion…
This article provides a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the field…
Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and common residual species during the synthesis of lead-halide perovskites. There currently exist some debates and uncertainties about the effect of excess PbI2 on…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
Local density fluctuations are expected to scale as a universal power-law when the system approaches critical point. Such power-law fluctuations are studied within the framework of intermittency through the measurement of normalized…
TEM has shown that the strongly piezoelectric material Pb(Zr0.52Ti0.48)O3 separates into two phases at low temperatures. The majority phase is the monoclinic phase previously found by x-ray diffraction. The minority phase, with a nanoscale…
We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge$_{1-x}$Pb$_{x}$ based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB)…