X-ray photoemission spectroscopy of the 90 K superconductor Ba2YCu3O7−δ

1987 ◽  
Vol 2 (6) ◽  
pp. 768-774 ◽  
Author(s):  
Z. Iqbal ◽  
E. Leone ◽  
R. Chin ◽  
A. J. Signorelli ◽  
A. Bose ◽  
...  

The x-ray photoemission spectroscopie (XPS) data from different pelletized samples of the 90 K superconductor Ba2YCu3O7−δ (where δ∼0.2) have been obtained. The valence band spectrum (recorded at 300 and 170 K), which is composed of contributions from both the Cu 3d and O 2p levels, is compared with the full potential linearized augmented plane wave (FLAPW) calculated electronic density-of-states (DOS) reported by Massidda et al. and Mattheiss and Hamann. The experimental data indicate a relatively low DOS at the Fermi level. Detailed measurements of the core level Cu 2p, O 1s, Ba 3d, 4d, and Y 3d spectra of the superconducting and related standard materials, are presented. Data for the superconducting material were recorded in the freshly prepared form as well as after scraping in situ. The Cu 2p core level, satellite, and Auger spectra for the various samples were carefully examined in order to assess the possibility of the presence of Cu3+ ions in Ba2YCu3O7-δ. It is observed that surface reaction in air to form carbonates and hydroxides occurs readily in the superconducting material.

2001 ◽  
Vol 665 ◽  
Author(s):  
Kerstom Weinmeier ◽  
Peter Puschning ◽  
Claudia Ambrosch-Drax ◽  
Georg Heimel ◽  
Egbert Zojer ◽  
...  

Molecular crystals based on conjugated aromatic molecules have attracted a lot of interest, since their combined electrical and optical properties enable them many technical applicatins. The optical features and the anisotropic electron mobility strongly depend on the crystalline structure of such materials, which itself is determined by the inter-and intramolecular interactions. We investigate those interactions by performing full potential linearized augmented plane wave (FP-LAPW) band structure calculcations accompanied by X-ray [powder diffraction experiments imder hydrpstatoc [ressure up to 50 κbar. In this work we focus on the compounds anthracene and para-terphenyl and report their internal geometry, electronic structure and optical spectra as a functionof pressure.


2006 ◽  
Vol 20 (19) ◽  
pp. 1207-1216 ◽  
Author(s):  
D. A. FISCHER ◽  
A. R. MOODENBAUGH ◽  
QIANG LI ◽  
G. D. GU ◽  
YIMEI ZHU ◽  
...  

Soft X-ray absorption spectroscopy (XAS), using fluorescence yield, was used to study the boron K near edge in MgB 2 superconductor. The sample consists of MgB 2 crystallites randomly oriented in a magnesium matrix. Abrasion of the sample surface in vacuum provides a surface relatively free of boron-containing impurities. The intrinsic boron K near edge spectrum of the sample at a temperature of 295 K is identified. This spectrum is then compared in detail with a spectrum calculated using the full potential linearized augmented plane wave method. Features predicted by the theory appear near the expected energies, with qualitative agreement regarding shape and intensity.


2002 ◽  
Vol 727 ◽  
Author(s):  
A. M. Mazzone

AbstractFull Potential Linearized Augmented Plane Wave calculations have been performed for epitaxial multilayers formed by the noble metals Ag and Cu with a thickness n up to 10 layers. The multilayers have a fcc lattice and are pure or compositionally modulated with a structure of the type Agn Cun or (AgCu)n. For n in the range 2,3 the density of states, evaluated at paramagnetic level, exhibits a sharp reduction of the bandwidth which is consistent with the reduced coordination of these structures. For n ≤ 5 the density of states in the central layers converges to the bulk value while the outer layers retain the narrow bandwidth found at n=2. Due to the absence of charge intermixing and hybridization, these features are shared by multilayers of all composition.


2021 ◽  
pp. 2150039
Author(s):  
EJAZ AHMAD KHERA ◽  
HAFEEZ ULLAH ◽  
MUHAMMAD IMRAN ◽  
HASSAN ALGADI ◽  
FAYYAZ HUSSAIN ◽  
...  

Resistive switching (RS) performances had prodigious attention due to their auspicious potential for data storage. Oxide-based devices with metal insulator metal (MIM) structure are more valuable for RS applications. In this study, we have studied the effect of divalent (nickel) as well as trivalent (aluminum) dopant without and with oxygen vacancy (V[Formula: see text] in hafnia (HfO[Formula: see text]-based resistive random-access memory (RRAM) devices. All calculations are carried out within the full potential linearized augmented plane-wave (FP-LAPW) method based on the WIEN2k code by using generalized gradient approximation (GGA) and generalized gradient approximation with U Hubbard parameters (GGA+U) approach. The studies of the band structure, density of states and charge density reveal that HfNiO2+Vo are more appropriate dopant to enhance the conductivity for RRAM devices.


2010 ◽  
Vol 03 (02) ◽  
pp. 93-96 ◽  
Author(s):  
MEILING LI ◽  
YUE ZHANG ◽  
LIN LI

The structural and electronic properties of the calcium ferrite-type LiMn 2 O 4 were studied using the full-potential linearized augmented plane wave method. The results showed that LiMn 2 O 4 was an antiferromagnetic semiconductor from GGA+U calculations, similar to the experimental report of Li 0.92 Mn 2 O 4. The spin magnetic moments and density of states of Mn atoms showed that LiMn 2 O 4 was a mixed-valence compound with Mn 3+ and Mn 4+ cations randomly distributed amongst the octahedral sites.


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