Related papers: Substitutional sulfur and its vibrational fingerpr…
To date transport measurements of topological insulators have been dominated by the conductivity of the bulk, leading to substantial difficulties in resolving the properties of the surface. To this end, we use high magnetic field, rf- and…
We study certain spinning strings exploring the flat directions of AdS3 x S3 x S3 x S1, the massless sector cousins of su(2) and sl(2) sector spinning strings. We describe these, and their vibrational modes, using the D(2,1;\alpha)^2…
Bismuth selenide, a benchmark topological insulator, grows in a trigonal structure at ambient conditions and exhibits a number of enticing properties related to the formation of Dirac surface states. Besides this polytype, a metastable…
Antimony sulfide is an emerging phase change material for optical and electrical memory and computation elements. It has additionally been reported as a ferroelectric, with recent evidence from hysteresis in piezoresponse force microscopy.…
Hyperdoped metastable sulfur atoms endow crystalline silicon with a strong sub-bandgap light absorption. In order to explore such metastable states, we develop a new high-throughput first-principles calculation method to search for all of…
We have analytically solved the spin wave excitations for the intercalated ternary iron-selenide AFe$_{1.5}$Se$_2$ (A=K, Tl) in the $4\times 2$ collinear antiferromagnetic order. It is found that there are one acoustic branch (gapless…
The structure and energetics of Ge substitutional defects on the alpha-Sn/Ge(111) surface are analyzed using Density Functional Theory (DFT) molecular dynamics (MD) simulations. An isolated Ge defect induces a very local distortion of the…
Context. Slowly pulsating B (SPB) stars display multi-periodic variability in the gravito-inertial mode regime with indications of non-linear resonances between modes. Several have undergone asteroseismic modeling in the past few years to…
Antimony sulphide (Sb$_2$S$_3$) is an Earth-abundant and non-toxic material that is under investigation for solar energy conversion applications. However, it still suffers from poor power conversion efficiency and a large open circuit…
Using {\em ab initio} density functional theory calculations, we characterize changes in the electronic structure of MoS$_{2}$ monolayers introduced by missing or additional adsorbed sulfur atoms. We furthermore identify the chemical and…
Recent advances in monochromatic aberration corrected electron microscopy make it possible to detect the lattice vibration with both high-energy resolution and high spatial resolution. Here, we use sub-10 meV electron energy loss…
The electron localization tensor, Born effective charges, dielectric constants and phonon dispersion relations of the skutterudite CoSb$_3$ and the filled skutterudite TlFeCo$_3$Sb$_{12}$ have been studied using density functional…
Driven by interactions due to the charge, spin, orbital, and lattice degrees of freedom, nanoscale inhomogeneity has emerged as a new theme for materials with novel properties near multiphase boundaries. As vividly demonstrated in complex…
{\it Ab initio} potential energy and dipole moment surfaces are computed for sulfur trioxide (SO$_3$) at the CCSD(T)-F12b level of theory and appropriate triple-zeta basis sets. These surfaces are fitted and used, with a slight correction…
We present polarization resolved Raman scattering study of surface vibration modes in the topological insulator Bi$_2$Se$_3$ single crystal and thick films. Besides the four Raman active bulk phonons, we observed four additional modes with…
Transmission electron microscopy and spectroscopy currently enable the acquisition of spatially resolved spectral information from a specimen by focusing electron beams down to a sub-Angstrom spot and then analyzing the energy of the…
We have studied the normal modes of hydrogenated and oxidized silicon nanocrystals, namely SiH4 (silan), H2SiO (silanon), Si10H16 and Si10H14O. The small clusters (SiH4 and H2SiO) have been used for convergence tests and their bondlengths…
We report on microscopic tight-binding modeling of surface states in Bi$_2$Se$_3$ three-dimensional topological insulator, based on a sp$^3$ Slater-Koster Hamiltonian, with parameters calculated from density functional theory. The effect of…
The phenomenon of negative-U behavior, where a defect traps a second charge carrier more strongly than the first, has been established in many host crystals. Here we report the case of four-carrier transitions for both vacancy defects in…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…