Search results for "electronic band structure"
showing 10 items of 206 documents
Ab initio study of the mechanical and electronic properties of scheelite-type XWO4(X = Ca, Sr, Ba) compounds
2017
The structural, mechanical, and electronic properties of scheelite-type CaWO4, SrWO4, and BaWO4 have been investigated using density-functional theory (DFT) within the generalized-gradient approximation (GGA). In particular, we have studied the effect of pressure in the crystal structure, elastic constants [Formula: see text], elastic moduli ([Formula: see text], [Formula: see text] and [Formula: see text]), and elastic anisotropy. We have also investigated the band structure of the three studied compounds and the effect of pressure in their electronic bandgap. The obtained results compare well with experimental results regarding the high-pressure (HP) behavior of the crystal structure. Th…
Substitution Effects in Double Perovskites: How the Crystal Structure Influences the Electronic Properties
2013
We systematically studied substituted Sr2FeReO6 with respect to experimental characterization and theoretical band structure calculations. In the framework of the tight-binding approach, hole- or electron-doping of Sr2MM’O6 were performed at the M or M’ positions either by transition or main group metals. Hole-doping, rather than electron-doping, has a favorable effect to improve the half-metallicity (Curie temperature and saturation magnetization) of the parent compound. When M is substituted by another metal, the original M’ metal will serve as a redox buffer (and vice versa). Substituting M by another metal with a size similar to that of the metal at M’ position causes disorder, which ha…
ChemInform Abstract: Ta4BTe8: Tantalum Telluride Cluster Chains with Encapsulated Boron Atoms.
2010
The new metallic chain compound Ta4BTe8 has been synthesized by high-temperature reactions from the elements. The structure consists of chains of fused B-centered Ta6Te12 clusters (shown in the picture), the individual chains being connected by ditelluride groups. The results of band structure calculations indicate that the interstitial B atoms are required for cluster stability.
ChemInform Abstract: Hf27Si6P10, a Novel Metal-Rich Compound with P2 Groups.
2010
The new ternary metal rich compound Hf27Si6P10 has been synthesized by reduction of HfP with Hf and Si; Hf27Si6P10 crystallizes in a new structure type, a characteristic and unexpected feature of which is the presence of P2 groups; the structural results are interpreted with the aid of high-level band structure calculations.
Engineering thermal conductance using a two-dimensional phononic crystal
2014
Controlling thermal transport has become relevant in recent years. Traditionally, this control has been achieved by tuning the scattering of phonons by including various types of scattering centres in the material (nanoparticles, impurities, etc). Here we take another approach and demonstrate that one can also use coherent band structure effects to control phonon thermal conductance, with the help of periodically nanostructured phononic crystals. We perform the experiments at low temperatures below 1 K, which not only leads to negligible bulk phonon scattering, but also increases the wavelength of the dominant thermal phonons by more than two orders of magnitude compared to room temperature…
Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap Material
2021
PbS quantum dots and nanoplatelets (NPLs) are of enormous interest in the development of optoelectronic devices. However, some important aspects of their nature remain unclear. Recent studies have revealed that colloidal PbS NPLs may depart from the rock-salt crystal structure of bulk and form an orthorhombic (Pnma) modification instead. To gain insight into the implications of such a change over the optoelectronic properties, we have synthesized orthorhombic PbS NPLs and determined the lattice parameters by means of selected area electron diffraction measurements. We have then calculated the associated band structure using density functional theory with Perdew–Burke–Ernzerhof functional fo…
Electron-electron interactions in artificial graphene
2012
Recent advances in the creation and modulation of graphenelike systems are introducing a science of ``designer Dirac materials''. In its original definition, artificial graphene is a man-made nanostructure that consists of identical potential wells (quantum dots) arranged in an adjustable honeycomb lattice in the two-dimensional electron gas. As our ability to control the quality of artificial graphene samples improves, so grows the need for an accurate theory of its electronic properties, including the effects of electron-electron interactions. Here we determine those effects on the band structure and on the emergence of Dirac points.
Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications
2016
Abstract TiO 2 (titania) is one of the promising materials for photocatalytic applications. In this paper we report on recently obtained theoretical results for N and S doped, as well as N+S co-doped 6-layer (101) anatase nanotube (NT). First principles calculations in our study have been performed using a modified B3LYP hybrid exchange-correlation functional within density functional theory (DFT). Here we discuss the energy of defect formation mechanism and electronic band structure for nanotubes under study. We also report on influence of dopant concentration on the NT's band structure and discuss the defect–defect interactions.
Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications
2015
In this paper we present the results of quantum chemical modeling for energetically stable anatase (001) TiO2 nanotubes, undoped, doped, and codoped with N and S atoms. We calculate the electronic structure of one-dimensional (1D) nanotubes and zero-dimensional (0D) atomic fragments cut out from these nanotubes, employing hybrid density functional theory with a partial incorporation of an exact, nonlocal Hartree–Fock exchange within the formalism of the linear combination of atomic orbitals, as implemented in both CRYSTAL and NWChem total energy codes. Structural optimization of 1D nanotubes has been performed using CRYSTAL09 code, while the cut-out 0D fragments have been modelled using the…
ChemInform Abstract: Nb2Te3, a Niobium Sesquitelluride with Te22- Groups.
2010
The new binary compound Nb2Te3 was synthesized by reduction of NbTe2 with Ga metal; different from the formally analogous Ta2Te3 it crystallizes in the Mo2As3 structure type; based on the results of band structure calculations Nb2Te3 is metallic with quasi one-dimensional metal electronic properties.