EFFECT OF THE LOCAL SUBSTITUTION OF Co FOR Cu(1) ON THE ELECTRONIC STRUCTURE OF YBa2Cu3O7

The electronic density of states (DOS) of both pure and Co-substituted YBa 2 Cu 3 O 7 has been calculated by a recursion method. The results show that the total DOS at the Fermi level of YBa 2 Cu 3 O 7 mainly comes from the contributions of the O 2p and Cu 3d orbitals. After Co doping, the O 2p–Cu 3d bonds are destroyed while the O 2p–Co 3d bonds are formed at lower energies, and the total DOS at the Fermi level decreases strikingly. In addition, our results reveal that the CuO chain has a one-dimensional feature.

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Electronic density of states of a one-dimensional superlattice

Journal of Physics F Metal Physics ◽

10.1088/0305-4608/10/6/013 ◽

1980 ◽

Vol 10 (6) ◽

pp. 1129-1133 ◽

Cited By ~ 1

Author(s):

S M Bose ◽

Da Hsuan Feng ◽

R Gilmore ◽

S Prutzer

Keyword(s):

Density Of States ◽

Electronic Density ◽

One Dimensional ◽

Electronic Density Of States

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Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitution

Physical Chemistry Chemical Physics ◽

10.1039/c7cp02744c ◽

2017 ◽

Vol 19 (28) ◽

pp. 18273-18278 ◽

Cited By ~ 5

Author(s):

Tianhua Zou ◽

Tiantian Jia ◽

Wenjie Xie ◽

Yongsheng Zhang ◽

Marc Widenmeyer ◽

...

Keyword(s):

Electronic Structure ◽

Band Structure ◽

Seebeck Coefficient ◽

Fermi Level ◽

Density Of States ◽

Effective Strategy ◽

Structure Modification ◽

Electronic Density ◽

Heusler Phase ◽

Mn Substitution

Doping (or substitution)-induced modification of the electronic structure to increase the electronic density of states (eDOS) near the Fermi level is considered as an effective strategy to enhance the Seebeck coefficient, and may consequently boost the thermoelectric performance.

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

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.713-715.2966 ◽

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.

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Effect of Structural Disorder on the Electronic Density of States in One-Dimensional Chain of Atoms

Computational Science - ICCS 2004 - Lecture Notes in Computer Science ◽

10.1007/978-3-540-24687-9_89 ◽

2004 ◽

pp. 630-633

Author(s):

Maciej Wołoszyn ◽

Bartłomiej J. Spisak

Keyword(s):

Density Of States ◽

Structural Disorder ◽

Dimensional Chain ◽

Electronic Density ◽

One Dimensional ◽

Electronic Density Of States

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

MRS Proceedings ◽

10.1557/proc-805-ll4.2 ◽

2003 ◽

Vol 805 ◽

Cited By ~ 1

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.

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