Electronic density of states and the x-ray photoelectron spectra of the valence band of Cu-Pd alloys

1986 ◽  
Vol 33 (4) ◽  
pp. 2370-2379 ◽  
Author(s):  
H. Winter ◽  
P. J. Durham ◽  
W. M. Temmerman ◽  
G. M. Stocks
Keyword(s):  
Valence Band ◽  
Density Of States ◽  
Photoelectron Spectra ◽  
Electronic Density ◽  
X Ray ◽  
Electronic Density Of States

scholarly journals An Analytical Study on the Local Electronic Density of States of the Valence Bands in Amorphous Silicon Carbide

1998 ◽  
Vol 21 (3) ◽  
pp. 217-219 ◽  
Author(s):  
M. A. Grado-Caffaro ◽  
M. Grado-Caffaro
Keyword(s):  
Silicon Carbide ◽  
Amorphous Silicon ◽  
Valence Band ◽  
Density Of States ◽  
Analytical Study ◽  
Electronic Density ◽  
Amorphous Silicon Carbide ◽  
Electronic Density Of States ◽  
Valence Bands ◽  
Hybrid Orbitals

A formulation for the energy-averaged local valence band density of states of amorphous silicon carbide is derived. To this end,sp3-type hybrid orbitals are employed.

scholarly journals Accelerated mapping of electronic density of states patterns of metallic nanoparticles via machine-learning

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Kihoon Bang ◽  
Byung Chul Yeo ◽  
Donghun Kim ◽  
Sang Soo Han ◽  
Hyuck Mo Lee
Keyword(s):  
Machine Learning ◽  
Density Of States ◽  
Electronic Structures ◽  
Metallic Nanoparticles ◽  
Density Functional ◽  
Dft Method ◽  
Electronic Density ◽  
X Ray ◽  
Electronic Density Of States ◽  
Atomic Structures

AbstractWithin first-principles density functional theory (DFT) frameworks, it is challenging to predict the electronic structures of nanoparticles (NPs) accurately but fast. Herein, a machine-learning architecture is proposed to rapidly but reasonably predict electronic density of states (DOS) patterns of metallic NPs via a combination of principal component analysis (PCA) and the crystal graph convolutional neural network (CGCNN). With the PCA, a mathematically high-dimensional DOS image can be converted to a low-dimensional vector. The CGCNN plays a key role in reflecting the effects of local atomic structures on the DOS patterns of NPs with only a few of material features that are easily extracted from a periodic table. The PCA-CGCNN model is applicable for all pure and bimetallic NPs, in which a handful DOS training sets that are easily obtained with the typical DFT method are considered. The PCA-CGCNN model predicts the R2 value to be 0.85 or higher for Au pure NPs and 0.77 or higher for Au@Pt core@shell bimetallic NPs, respectively, in which the values are for the test sets. Although the PCA-CGCNN method showed a small loss of accuracy when compared with DFT calculations, the prediction time takes just ~ 160 s irrespective of the NP size in contrast to DFT method, for example, 13,000 times faster than the DFT method for Pt147. Our approach not only can be immediately applied to predict electronic structures of actual nanometer scaled NPs to be experimentally synthesized, but also be used to explore correlations between atomic structures and other spectrum image data of the materials (e.g., X-ray diffraction, X-ray photoelectron spectroscopy, and Raman spectroscopy).

Antimony as A Passivant of Si(111) in the Si(111) (√3×√3)-Sb System

1992 ◽  
Vol 259 ◽  
Author(s):  
A. Hughes ◽  
T-H. Shen ◽  
C.C. Matthai
Keyword(s):  
Fermi Level ◽  
Valence Band ◽  
Density Of States ◽  
Surface State ◽  
Tight Binding ◽  
Valence Band Maximum ◽  
Electronic Density ◽  
Band Maximum ◽  
Electronic Density Of States ◽  
Tight Binding Method

ABSTRACTThe electronic density of states (DOS) for the Si(111) (√3×√3)-Sb system has been calculated using the tight binding method in the Extended Hiickel Approximation. We find that there is a gap of about 0.8eV between the valence band maximum (VBM) and a surface state. This is in contrast with the case of the unreconstructed (lxl) surface where the Fermi level lies at the surface state.

Search for hybridization gap in the electronic density of states in CeNiSb

1996 ◽  
Vol 79 (8) ◽  
pp. 6367 ◽  
Author(s):  
Latika Menon ◽  
S. K. Dhar ◽  
S. K. Malik ◽  
W. B. Yelon
Keyword(s):  
Density Of States ◽  
Electronic Density ◽  
Electronic Density Of States

STM study of the electronic density of states in the superconducting phase of Bi2Sr2CaCu2O8

1992 ◽  
Vol 82 (3) ◽  
pp. 171-175 ◽  
Author(s):  
Koichi Ichimura ◽  
Kazushige Nomura ◽  
Fujio Minami ◽  
Shunji Takekawa
Keyword(s):  
Density Of States ◽  
Superconducting Phase ◽  
Electronic Density ◽  
Electronic Density Of States

Electronic density of states of YMn2Hx compounds

2007 ◽  
Vol 442 (1-2) ◽  
pp. 368-371 ◽  
Author(s):  
S. Osuchowski ◽  
H. Figiel ◽  
A. Paja
Keyword(s):  
Density Of States ◽  
Electronic Density ◽  
Electronic Density Of States
Sign in / Sign up

Export Citation Format

Share Document