Magnetic phase diagrams of amorphous (Ni 100-x Fe x )-metalloid alloys: The key role of the electronic density of states at the Fermi level for the onset of magnetic order

2017 ◽  
Vol 441 ◽  
pp. 328-332
Author(s):  
L.F. Kiss ◽  
I. Bakonyi
Keyword(s):  
Fermi Level ◽  
Phase Diagrams ◽  
Density Of States ◽  
Magnetic Order ◽  
Magnetic Phase ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Magnetic Phase Diagrams

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

1993 ◽  
Vol 07 (07) ◽  
pp. 471-481 ◽  
Author(s):  
JIU-YUAN GE ◽  
YUN-SONG ZHOU ◽  
LI-YUAN ZHONG ◽  
HUAI-YU WANG
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Recursion Method ◽  
Electronic Density ◽  
One Dimensional ◽  
Electronic Density Of States ◽  
Co Doping

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.

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.

Correlation between ferroelectricity and electronic density of states near the Fermi level in BaTiO3

2004 ◽  
Vol 241 (5) ◽  
pp. 1058-1065 ◽  
Author(s):  
M. Hidaka ◽  
N. Tokiwa ◽  
S. Takahashi ◽  
J.-Y. Choi ◽  
J. M. Lee
Keyword(s):  
Fermi Level ◽  
Density Of States ◽  
Electronic Density ◽  
Electronic Density Of States

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.

Electronic structure near Fermi level in few-layer films of FeSe

2018 ◽  
Vol 32 (17) ◽  
pp. 1840025
Author(s):  
J. Mustre de León ◽  
D. F. Mulato-Gómez
Keyword(s):  
Fermi Level ◽  
Density Of States ◽  
Density Functional ◽  
Magnetic Order ◽  
Density Functional Theory Method ◽  
Antiferromagnetic Order ◽  
Layer System ◽  
Electronic Density ◽  
Calculated Density ◽  
X Ray

The electronic density of states of one- and two-layer FeSe-thin films deposited on SrTiO3 was calculated using a Real Space Density Functional Theory method. This method has been previously used to calculate X-ray absorption near edge spectroscopy (XANES) and Resonant X-ray Inelastic Scattering (RIXS) in the system FeSe[Formula: see text]Te[Formula: see text], finding agreement with experimental spectra. In that system, we also found the same trend in the calculated density of states at the Fermi level and the behavior of T[Formula: see text] with varying Te content. In the present case, we find non-negligible contributions of Ti-3d states in the vicinity of the Fermi level, and qualitative differences in the density of states between calculations that assume antiferromagnetic order of the FeSe layers compared with those that assume non-magnetic order. In the magnetic-order calculation, we obtain the highest density of states for the one-layer system, compared with the two-layer or bulk FeSe. Such a trend does not correlate with the experimentally reported increase from T[Formula: see text]=8 K in bulk FeSe to T[Formula: see text]=65 K for one-layer FeSe, and absence of superconductivity in two-layer FeSe.

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