Search results for "electronic band structure"
showing 10 items of 206 documents
Ligand engineering in Cu(ii) paddle wheel metal–organic frameworks for enhanced semiconductivity
2020
We report the electronic structure of two metal-organic frameworks (MOFs) with copper paddle wheel nodes connected by a N2(C2H4)3 (DABCO) ligand with accessible nitrogen lone pairs. The coordination is predicted, from first-principles density functional theory, to enable electronic pathways that could facilitate charge carrier mobility. Calculated frontier crystal orbitals indicate extended electronic communication in DMOF-1, but not in MOF-649. This feature is confirmed by bandstructure calculations and effective masses of the valence band egde. We explain the origin of the frontier orbitals of both MOFs based on the energy and symmetry alignment of the underlying building blocks. The effe…
ChemInform Abstract: The Valence States of Nickel, Tin, and Sulfur in the Ternary Chalcogenide Ni3Sn2S2 - XPS, 61Ni and 119Sn Moessbauer Investigatio…
2010
Theoretical study on the effect of backbone conformation on the electronic structure of poly(di-n-butylsilane)
1993
Abstract We present the results of valence effective Hamiltonian (VEH) calculations on the electronic structure of poly(di-n-butylsilane) in its all-trans and 7/3 conformations. The band structure of all-trans conformation is analyzed in detail and the effects of the backbone conformation on the electronic and optical properties are studied. The VEH results for the 2/1 and 7/3 conformations are in excellent quantitative agreement with photoemission and UV-absorption data and show the reliability of the VEH method to deal with organopolysilanes.
Theoretical calculations on the valence electronic structure of naphthalocyanine: comparison with experimental photoemission data
1993
Abstract We present a theoretical investigation of the electronic structure of metal-free 2,3-naphthalocyanine (2,3-H2Nc) using the valence effective Hamiltonian (VEH) technique. The VEH-DOVS curves obtained for 2,3-H2Nc are correlated with those calculated for naphthalene molecule and a one-to-one correspondence is found. From the electronic structure standpoint, naphthalocyanine has to be viewed as formed by joining four naphthalene moieties to the central carbon-nitrogen ring. An excellent quantitative agreement is found between VEH-DOVS curves and experimental photoemission data.
Spin-resolved low-energy and hard x-ray photoelectron spectroscopy of off-stoichiometric Co2MnSi Heusler thin films exhibiting a record TMR
2015
Half-metallic Co2MnSi-based Heusler compounds have attracted attention because they yield very high tunnelling magnetoresistance (TMR) ratios. Record TMR ratios of 1995% (at 4.2 K) are obtained from off-stoichiometric Co2MnSi-based magnetic tunnel junctions. This work reports on a combination of band structure calculations and spin-resolved and photon-polarisation-dependent photoelectron spectroscopy for off-stoichiometric Heusler thin films with the composition Co2Mn1.30Si0.84. Co and Mn are probed by magnetic dichroism in angle-resolved photoelectron spectroscopy at the 2p core level. In contrast to the delocalised Co 3d states, a pronounced localisation of the Mn 3d states is deduced fro…
PbS Nanodots Embedded in ZrO2 Thin Films for Ultraviolet Radiation Dosimetry
2011
PbS nanodots embedded in ZrO2 thin film matrix (ZrO2:PbS films) were investigated for UV radiation dosimetry purposes. ZrO2:PbS films were UV irradiated using wavelengths 250 - 400 nm. Photoelectron emission spectra of ZrO2:PbS films were recorded and band structure of the films was calculated. It was found that density of localized states increased with increase in concentration of PbS nanodots which allowed to suggest that PbS nanodots are responsible for creation of localized states. Number of localized states decreased after UV irradiation. The linear correlation between number of localized states and time of UV exposure was observed. Observed changes in band structure of ZrO2:PbS films…
Brief Review of the Effects of Pressure on Wolframite-Type Oxides
2018
In this article we review the advances that have been made on the understanding of the high-pressure structural, vibrational, and electronic properties of wolframite-type oxides since the first works in the early 1990s. Mainly tungstates, which are the best known wolframites, but also tantalates and niobates, with an isomorphic ambient-pressure wolframite structure, have been included in this review. Apart from estimating the bulk moduli of all known wolframites; the cation-oxygen bond distances and their change with pressure have been correlated with their compressibility. The composition variations of all wolframites have been employed to understand their different structural phase transi…
A Brief Review of the Effects of Pressure on Wolframite-Type Oxides
2018
In this article, we review the advances that have been made on the understanding of the high-pressure (HP) structural, vibrational, and electronic properties of wolframite-type oxides since the first works in the early 1990s. Mainly tungstates, which are the best known wolframites, but also tantalates and niobates, with an isomorphic ambient-pressure wolframite structure, have been included in this review. Apart from estimating the bulk moduli of all known wolframites, the cation–oxygen bond distances and their change with pressure have been correlated with their compressibility. The composition variations of all wolframites have been employed to understand their different structural phase …
Electronic structure of indium selenide probed by magnetoabsorption spectroscopy under high pressure
2010
We report on an investigation of the peculiar electronic structure of the layered semiconductor InSe by magneto-optical experiments under high pressure up to 5 GPa. Magneto-absorption spectroscopy is performed under pulsed magnetic field up to 53 T using a specific setup. Excitonic magnetofingerprints and high-field oscillatory magnetoabsorption yield significant details on the band structure. In addition, the application of an external pressure unveils phenomena that confirm the specific $\mathbf{k}\ensuremath{\cdot}\mathbf{p}$ model proposed for this compound on the basis of earlier measurements.
Yodatos bajo condiciones extremas: Transiciones de fase inducidas por la presión, propiedades estructurales, vibracionales y electrónicas
2022
La estructura cristalina de los yodatos metálicos juega un papel importante en la respuesta SHG, así como también lo hacen la estructura de bandas electrónica y la energía de bandgap de la misma. Por ello, en esta tesis doctoral se estudia en profundidad y se presentan y analizan resultados de la estructura cristalina a alta presión, las vibraciones atómicas y la estructura de bandas electrónica de cuatro yodatos metálicos. Estos son el yodato de hierro, Fe(IO3)3, el yodato de cobalto, Co(IO3)2, el yodato de zinc, Zn(IO3)2, y yodato de magnesio Mg(IO3)2. Estos materiales han sido estudiados por medio de difracción de rayos X a alta presión (HPXRD), dispersión Raman a alta presión (HPRS), es…