Electronic Structures and Gas-Phase Reactivities of Cationic Late-Transition-Metal Oxides

1994 ◽  
Vol 116 (23) ◽  
pp. 10734-10741 ◽  
Author(s):  
Andreas Fiedler ◽  
Detlef Schroeder ◽  
Sason Shaik ◽  
Helmut Schwarz
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Gas Phase ◽  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Late Transition Metal ◽  
Late Transition

GW approximation study of late transition metal oxides: Spectral function clusters around Fermi energy as the mechanism behind smearing in momentum density

2016 ◽  
Vol 30 (14) ◽  
pp. 1650162
Author(s):  
S. M. Khidzir ◽  
K. N. Ibrahim ◽  
W. A. T. Wan Abdullah
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Fermi Energy ◽  
Momentum Density ◽  
The Self ◽  
Late Transition Metal ◽  
Gw Approximation ◽  
Self Energy ◽  
Late Transition

Momentum density studies are the key tool in Fermiology in which electronic structure calculations have proven to be the integral underlying methodology. Agreements between experimental techniques such as Compton scattering experiments and conventional density functional calculations for late transition metal oxides (TMOs) prove elusive. In this work, we report improved momentum densities of late TMOs using the GW approximation (GWA) which appears to smear the momentum density creating occupancy above the Fermi break. The smearing is found to be largest for NiO and we will show that it is due to more spectra surrounding the NiO Fermi energy compared to the spectra around the Fermi energies of FeO and CoO. This highlights the importance of the positioning of the Fermi energy and the role played by the self-energy term to broaden the spectra and we elaborate on this point by comparing the GWA momentum densities to their LDA counterparts and conclude that the larger difference at the intermediate level shows that the self-energy has its largest effect in this region. We finally analyzed the quasiparticle renormalization factor and conclude that an increase of electrons in the [Formula: see text]-orbital from FeO to NiO plays a vital role in changing the magnitude of electron correlation via the self-energy.

scholarly journals Electronic Entanglement in Late Transition Metal Oxides

2012 ◽  
Vol 109 (18) ◽  
Author(s):  
Patrik Thunström ◽  
Igor Di Marco ◽  
Olle Eriksson
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Late Transition Metal ◽  
Late Transition

Surface Chemistry of Late Transition Metal Oxides

2013 ◽  
Vol 113 (6) ◽  
pp. 4164-4215 ◽  
Author(s):  
Jason F. Weaver
Keyword(s):  
Transition Metal ◽  
Surface Chemistry ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Late Transition Metal ◽  
Late Transition

Alkane Activation and Oxidation on Late-Transition-Metal Oxides: Challenges and Opportunities

ACS Catalysis ◽  
2021 ◽  
pp. 4682-4703
Author(s):  
R. Martin ◽  
M. Kim ◽  
A. Asthagiri ◽  
J. F. Weaver
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Late Transition Metal ◽  
Alkane Activation ◽  
Challenges And Opportunities ◽  
Late Transition

scholarly journals Intertwined density waves in a metallic nickelate

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Junjie Zhang ◽  
D. Phelan ◽  
A. S. Botana ◽  
Yu-Sheng Chen ◽  
Hong Zheng ◽  
...  
Keyword(s):  
Fermi Surface ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Degrees Of Freedom ◽  
Density Wave ◽  
Single Layer ◽  
Late Transition Metal ◽  
Density Waves ◽  
Paramagnetic Metal ◽  
Late Transition

AbstractNickelates are a rich class of materials, ranging from insulating magnets to superconductors. But for stoichiometric materials, insulating behavior is the norm, as for most late transition metal oxides. Notable exceptions are the 3D perovskite LaNiO3, an unconventional paramagnetic metal, and the layered Ruddlesden-Popper phases R4Ni3O10, (R = La, Pr, Nd). The latter are particularly intriguing because they exhibit an unusual metal-to-metal transition. Here, we demonstrate that this transition results from an incommensurate density wave with both charge and magnetic character that lies closer in its behavior to the metallic density wave seen in chromium metal than the insulating stripes typically found in single-layer nickelates like La2-xSrxNiO4. We identify these intertwined density waves as being Fermi surface-driven, revealing a novel ordering mechanism in this nickelate that reflects a coupling among charge, spin, and lattice degrees of freedom that differs not only from the single-layer materials, but from the 3D perovskites as well.

Onset Conditions for Gas Phase Reaction and Nucleation in the CVD of Transition Metal Oxides

1991 ◽  
Vol 250 ◽  
Author(s):  
J. Collins ◽  
D. E. Rosner ◽  
J. Castillo
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Gas Phase ◽  
Transition Metal Oxides ◽  
Film Theory ◽  
Operating Conditions ◽  
Particle Nucleation ◽  
Phase Reaction ◽  
Homogeneous Reaction ◽  
Gas Phase Reaction

AbstractA combined experimental/theoretical study is presented of the onset conditions for gas phase reaction and particle nucleation in hot substrate/cold gas CVD of transition metal oxides. Homogeneous reaction onset conditions are predicted using a simple high activation energy reacting gas film theory. Experimental tests of the basic theory are underway using an axisymmetric impinging jet CVD reactor. No “vapor phase ignition” has yet been observed in the TiCl4/O2 system under accessible operating conditions (below substrate temperature Tw=1700 K) and further experiments are planned using more reactive feed materials. The goal of this research is to provide CVD reactor design and operation guidelines for achieving acceptable deposit microstructures at the maximum deposition rate while simultaneously avoiding homogeneous reaction/nucleation and diffusional limitations.

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