Electronic Structure and Charge State of Oxygen Vacancies in Perfect ZrO2 Crystals

1990 ◽  
Vol 162 (1) ◽  
pp. 165-171 ◽  
Author(s):  
A. B. Sobolev ◽  
A. N. Varaksin ◽  
O. A. Keda ◽  
A. P. Khaimenov
Author(s):  
Jian-guo Wang ◽  
Qiang Zhou ◽  
Zijiang Zhao ◽  
Zihao Yao ◽  
Zhongzhe Wei ◽  
...  

Modulation of the metal-support interaction plays a key role in many important chemical reactions. Here, by adjusting the reduction method of the catalyst and introducing oxygen vacancies in TiO2 to...


2020 ◽  
Vol 22 (46) ◽  
pp. 27163-27172
Author(s):  
Jongwoo Park ◽  
Yu-Ning Wu ◽  
Wissam A. Saidi ◽  
Benjamin Chorpening ◽  
Yuhua Duan

We explore via first-principles the impact of oxygen vacancies on the electronic structure and optical responses of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites, which provides a reference for optical gas sensing applications.


1983 ◽  
Vol 126 (1-3) ◽  
pp. A123
Author(s):  
Walter Lambrecht ◽  
Bahram Djafari-Rouhani ◽  
Joost Vennik

1988 ◽  
Vol 141 ◽  
Author(s):  
M.J. DeWeert ◽  
D.A. Papaconstantopoulos ◽  
W.E. Pickett

AbstractWe present a highly accurate tight-binding parametrization of the LAPW band structure of the high-temperature superconductor YBa2Cu3O7, discuss the methodology used in obtaining this fit, and its potential application to a Tight-Binding Coherent-Potential Approximation (TB-CPA) calculation of the effects of oxygen vacancies on the electronic structure.


2011 ◽  
Vol 171 ◽  
pp. 19-38 ◽  
Author(s):  
R.K. Singhal

ZnO doped with a few per cent of magnetic ions such as Ni, Fe, Co exhibits room temperature ferromagnetism (RTFM), transforming it into a very promising candidate for future spintronic applications. Two samples i.e. ZnO doped with Ni and Cr (5% each) have been investigated in the present work. The samples were characterized by Rietveld refinement of X-ray diffraction (XRD) patterns and the superconducting quantum interference device (SQUID) magnetometry. Rietveld analysis confirms that both the polycrystalline samples possess wurtzite structure with no evidence of any secondary phase. The SQUID measurements exhibit a diamagnetic state for the pristine ZnO and a paramagnetic state for the as-synthesized (Cr and Ni)-doped ZnO samples. However, the post annealing in H2 and vacuum drive them to a remarkable ferromagnetic state at room temperature. No element specific signature for ferromagnetism was seen. Then the X-ray photoelectron spectroscopic (XPS) measurements were performed to investigate their electronic structure and exploring the origin of ferromagnetism in these diluted magnetic semiconductor materials. The XPS results confirm the creation of oxygen vacancies upon Hydrogen/ vacuum annealing, owned to the (Ni/Cr) 3d¬−O 2p hybridization. The findings suggest oxygen vacancies as the intrinsic origin for ferromagnetism in doped ZnO. The important feature of this work is that the ferromagnetism and the consequent electronic property changes are found to be reversible with regard to re-heating the samples in air, showing a switch “on” and “off” ferromagnetic ordering in the ZnO matrix.


2010 ◽  
Vol 1267 ◽  
Author(s):  
Ka Xiong ◽  
Rahul P Gupta ◽  
John B White ◽  
Bruce Gnade ◽  
Kyeongjae Cho

AbstractWe investigated the impact of doping group III elements (Al, Ga, In and Tl) on the electronic structure of PbTe by first principles calculations. The impurity-induced defect level changes with respect to the charge state of the impurity. We find that among the four elements, Tl is the best candidate for the enhancement of thermoelectric efficiency, consistent with the experimental data.


Sign in / Sign up

Export Citation Format

Share Document