scholarly journals First-principles calculation of electronic density of states and Seebeck coefficient in transition-metal-doped Si–Ge alloys

2021 ◽  
Vol 323 ◽  
pp. 114115
Author(s):  
Ryo Yamada ◽  
Akira Masago ◽  
Tetsuya Fukushima ◽  
Hikari Shinya ◽  
Tien Quang Nguyen ◽  
...  
Keyword(s):  
Transition Metal ◽  
Seebeck Coefficient ◽  
Density Of States ◽  
First Principles ◽  
First Principles Calculation ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Metal Doped

Electronic density of states of lanthanum—transition-metal alloys of CaCu5type

1975 ◽  
Vol 12 (11) ◽  
pp. 5335-5337
Author(s):  
L. H. Bennett ◽  
A. J. McAlister ◽  
J. R. Cuthill ◽  
N. E. Erickson ◽  
R. E. Watson
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Metal Alloys ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Transition Metal Alloys

The Study of Electronic Density of States and Optical Properties of ZnO Nanotube by First-Principles

2015 ◽  
Vol 713-715 ◽  
pp. 2966-2969
Author(s):  
Yue Fan ◽  
Shao Chang Chen
Keyword(s):  
Optical Properties ◽  
Fermi Level ◽  
Density Of States ◽  
First Principles ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Zno Nanotube ◽  
Narrow Energy Range ◽  
Wide Energy ◽  
Better Than

In this paper, we studied the electronic density of states (DOS) and optical properties ZnO using first-principles method. We find that the electronic density of states was different in bulk ZnO and ZnO nanotube. The DOS of bulk ZnO spread at wide energy while the DOS of ZnO nanotube concentrated in a narrow energy range. The peak around-18 eV moved to a higher energy. The peaks more than Fermi level concentrated to the Fermi level, which meant the conductivity of ZnO nanotube was better than that of bulk ZnO. We also calculated the optical properties of ZnO nanotube. The optical properties showed that there were peaks around 8 eV, which may come from electrons transition between Zn 3dand O 2pstates. Our calculation provided a reference for the application of ZnO nanotube in optical devices.

Chemical Bonding and Pseudogap in Zn- and Cd-based Compounds with Complex Hexagonal Structures

2003 ◽  
Vol 805 ◽  
Author(s):  
Y. Ishii ◽  
K. Nozawa ◽  
T. Fujiwara
Keyword(s):  
Fermi Level ◽  
Density Of States ◽  
Chemical Bonding ◽  
First Principles ◽  
Electronic Structures ◽  
Unit Cell ◽  
First Principles Calculations ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Crystal Orbital

ABSTRACTElectronic structures of hexagonal Zn-Mg-Y and Cd58Y13 compounds are studied by first-principles calculations. Both of the systems show deep pseudogap in the electronic density of states near the Fermi level and considered to be stabilized electronically. To illustrate bonding nature of electronic wavefunctions, the crystal orbital Hamilton population (COHP) is calculated for neighboring pairs of atoms in the unit cell. It is found that the bonding nature is changed from bonding to anti-bonding almost exactly at the Fermi level for Zn-Zn and Cd-Cd bonds. On the contrary, for Zn/Cd-Y bonds, both of the states below and above the pseudogap behave as bonding ones. Possible effects of the p-d hybridization are discussed.

Electronic Density of States at Transition-Metal Surfaces

1972 ◽  
Vol 29 (13) ◽  
pp. 868-871 ◽  
Author(s):  
R. Haydock ◽  
Volker Heine ◽  
M. J. Kelly ◽  
J. B. Pendry
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Metal Surfaces ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Transition Metal Surfaces
Sign in / Sign up

Export Citation Format

Share Document