An Ab Initio Investigation of a Grain Boundary in a Transition Metal Oxide

1995 ◽  
Vol 408 ◽  
Author(s):  
I. Dawson ◽  
P. D. Bristowe. ◽  
M. C. Payne ◽  
M-H. Lee
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Grain Boundary ◽  
Metal Oxide ◽  
Total Energy ◽  
Ab Initio ◽  
Transition Metal Oxide ◽  
The Stability ◽  
Energy Plane ◽  
Translation State

AbstractWe have used ab initio total energy plane wave pseudopotential methods to perform the first completely ab initio investigation of the atomic and electronic structure of a grain boundary in a transition metal oxide. The ∑ = 15 (210)[001] tilt boundary in rutile TiG2 is studied using the conjugate gradients iterative minimisation technique for performing total energy calculations within the LDA and pseudopotential approximations. The stability of the experimentally observed translation state of the boundary is confirmed, and some insight is gained into its electronic structure.

scholarly journals How to improve the stability and rate performance of lithium-ion batteries with transition metal oxide anodes

2016 ◽  
Vol 32 (1) ◽  
pp. 16-36 ◽  
Author(s):  
Guoyong Wang ◽  
Xuning Leng ◽  
Shang Han ◽  
Yuan Shao ◽  
Sufeng Wei ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Transition Metal Oxide ◽  
Rate Performance ◽  
The Stability ◽  
Image Position

Abstract

scholarly journals Electronic structure variations of polar and nonpolar ZnO lattices with nitrogen-ion bombardment using synchrotron-based in situ photoemission and X-ray absorption spectroscopy

2020 ◽  
Vol 27 (1) ◽  
pp. 83-89
Author(s):  
Yuyang Huang ◽  
Yaping Li ◽  
Meng Wu ◽  
Hui-Qiong Wang ◽  
Xuebin Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Oxide ◽  
Photoelectron Spectroscopy ◽  
Transition Metal Oxide ◽  
Material Design ◽  
Surface Polarity ◽  
X Ray ◽  
Nitrogen Ion ◽  
X Ray Absorption

Surface polarity with different crystal orientations has been demonstrated as a crucial parameter in determining the physical properties and device applications in many transition metal oxide and semiconductor compound systems. The influences of surface polarity on electronic structures in nitrogen-incorporated ZnO lattices have been investigated in the present work. The successful doping of nitrogen atoms in ZnO lattices is suggested by the existence of N-related chemical bonds obtained from X-ray photoelectron spectroscopy analysis where a pronounced N–Zn peak intensity has been observed in the (000\bar 1)-terminated polar ZnO compound compared with the (10\bar 10)-terminated nonpolar ZnO compound. An energy shift of the valence band maximum towards the Fermi level has been resolved for both polar and nonpolar ZnO lattices, whereas a charge redistribution of the O 2p hybridized states is only resolved for o-plane ZnO with a polar surface. Angular-dependent X-ray absorption analyses at the O K-edge reveal enhanced surface-state contributions and asymmetric O 2p orbital occupations in the (000\bar 1)-terminated o-plane ZnO compound. The results shed light on the efficient nitrogen doping in ZnO lattices with polar surfaces. The comprehensive electronic structure investigations of correlations between impurity doping and surface polarity in ZnO lattices may also offer guidance for the material design in other transition metal oxide and semiconductor systems.

ChemInform Abstract: Transition Metal Oxide Chemistry: Electronic Structure Study of WO3, ReO3, and NaWO3.

ChemInform ◽  
2010 ◽  
Vol 28 (31) ◽  
pp. no-no ◽  
Author(s):  
F. CORA ◽  
M. G. STACHIOTTI ◽  
C. R. A. CATLOW ◽  
C. O. RODRIGUEZ
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Oxide ◽  
Transition Metal Oxide ◽  
Structure Study

scholarly journals A review on the stability and surface modification of layered transition-metal oxide cathodes

2021 ◽  
Author(s):  
Ju-Myung Kim ◽  
Xianhui Zhang ◽  
Ji-Guang Zhang ◽  
Arumugam Manthiram ◽  
Ying Shirley Meng ◽  
...  
Keyword(s):  
Surface Modification ◽  
Transition Metal ◽  
Metal Oxide ◽  
Transition Metal Oxide ◽  
Oxide Cathodes ◽  
Layered Transition Metal ◽  
The Stability

Proposal of Metastable Spin-Polarized He as a Probe of Antiferromagnetic Transition Metal Oxide Surfaces

1990 ◽  
Vol 208 ◽  
Author(s):  
Anna Swan ◽  
W. Franzen ◽  
M. El-Batanouny ◽  
K. M. Martini
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Oxide ◽  
Survival Probability ◽  
Transition Metal Oxide ◽  
Resonance Ionization ◽  
Oxide Surface ◽  
Difference Spectra ◽  
Magnetic Sublattice ◽  
Spin Polarized

ABSTRACTWe suggest a new application for elastic scattering of a metastable spin-polarized atomic helium beam at thermal energy. We demonstrate how angle-resolved measurements of the Bragg peaks of scattered surviving metastable atoms can give information about the spin-ordering of an antiferromagnetic (AF) transition metal oxide surface. In this paper, we discuss the feasibility of such measurements for NiO(100) and MnO(100), based on available information about their electronic structure and the properties of spin-polarized metastable helium. On impact with a surface, the survival probability of metastables is generally very low (<10-2). There are two possible decay mechanisms for metastables, a resonance ionization followed by auger neutralization, or an auger de-excitation process. For AF surfaces which fulfill certain requirements on their electronic structure, spin-selection rules will inhibit the decay of the metastable atoms from a favourably aligned magnetic sublattice. The survival probability will then be dramatically enhanced from the chosen sublattice, and the coherently scattered surviving metastables will reflect the periodicity of that magnetic sublattice. In contrast to other methods currently applied to magnetic systems, this method does not rely on difference spectra. Consequently, reversal of spinorientation is not necessary for the observation of magnetic ordering.

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