Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

2015 ◽  
Vol 142 (14) ◽  
pp. 144701 ◽  
Author(s):  
Zhongnan Xu ◽  
Yogesh V. Joshi ◽  
Sumathy Raman ◽  
John R. Kitchin
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Linear Response ◽  
Chemical Properties ◽  
And Chemical Properties

scholarly journals Influence of Dislocations in Transition Metal Oxides on Selected Physical and Chemical Properties

Crystals ◽  
2018 ◽  
Vol 8 (6) ◽  
pp. 241 ◽  
Author(s):  
Kristof Szot ◽  
Christian Rodenbücher ◽  
Gustav Bihlmayer ◽  
Wolfgang Speier ◽  
Ryo Ishikawa ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Physical And Chemical ◽  
And Chemical Properties

Synthesis and Chemical Properties of Dye-Doped Mesoporous Transition Metal Oxides

1998 ◽  
Vol 549 ◽  
Author(s):  
I. Honma ◽  
H.S. Zhou ◽  
S.C. Moon
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Chemical Properties ◽  
Water Molecules ◽  
Hexadecyltrimethylammonium Bromide ◽  
Dye Molecules ◽  
Mesostructured Materials ◽  
Heavily Doped ◽  
And Chemical Properties

AbstractSelf-assembled functional dye molecules in mesoporous transition metal oxides have been synthesized directly by Pc (phthalocyanine) molecules doped within hexadecyltrimethylammonium bromide (C16 TMA) micelles assembled with oxide frameworks such as Vanadia (VOX), FeOx, MoO3 and WO3 to produce Pc-doped mesostructured materials. The Pc molecules were heavily doped inside the mesoporous channels and dye's optical absorption were measured. Pc molecules in contact with mesoporous transition metal oxides interfaces are optically excited and provide reductive electrons to water molecules to decompose into hydrogen by visible light exposures.

HREM Study of electron-induced surface radiation damage in ReO3

1991 ◽  
Vol 49 ◽  
pp. 636-637
Author(s):  
R. Ai ◽  
H.-J. Fan ◽  
L. D. Marks
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Metal Oxides ◽  
Electron Irradiation ◽  
Transition Metal Oxides ◽  
Carbon Film ◽  
Transition Metal Ions ◽  
Surface Radiation ◽  
Valence Transition ◽  
Electron Microscopes

It has been known for a long time that electron irradiation induces damage in maximal valence transition metal oxides such as TiO2, V2O5, and WO3, of which transition metal ions have an empty d-shell. This type of damage is excited by electronic transition and can be explained by the Knoteck-Feibelman mechanism (K-F mechanism). Although the K-F mechanism predicts that no damage should occur in transition metal oxides of which the transition metal ions have a partially filled d-shell, namely submaximal valence transition metal oxides, our recent study on ReO3 shows that submaximal valence transition metal oxides undergo damage during electron irradiation.ReO3 has a nearly cubic structure and contains a single unit in its cell: a = 3.73 Å, and α = 89°34'. TEM specimens were prepared by depositing dry powders onto a holey carbon film supported on a copper grid. Specimens were examined in Hitachi H-9000 and UHV H-9000 electron microscopes both operated at 300 keV accelerating voltage. The electron beam flux was maintained at about 10 A/cm2 during the observation.

Problems with oxygen analysis in the system MgO-Al2O3-SiO2 with the electron microprobe

1992 ◽  
Vol 50 (2) ◽  
pp. 1624-1625
Author(s):  
Michel Fialin ◽  
Guy Rémond
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Electrostatic Charge ◽  
Carbon Layer ◽  
Sample Holder ◽  
Rock Matrix ◽  
Electrical Discharges ◽  
Thin Carbon ◽  
Beam Instabilities

Oxygen-bearing minerals are generally strong insulators (e.g. silicates), or if not (e.g. transition metal oxides), they are included within a rock matrix which electrically isolates them from the sample holder contacts. In this respect, a thin carbon layer (150 Å in our laboratory) is evaporated on the sections in order to restore the conductivity. For silicates, overestimated oxygen concentrations are usually noted when transition metal oxides are used as standards. These trends corroborate the results of Bastin and Heijligers on MgO, Al2O3 and SiO2. According to our experiments, these errors are independent of the accelerating voltage used (fig.l).Owing to the low density of preexisting defects within the Al2O3 single-crystal, no significant charge buildup occurs under irradiation at low accelerating voltage (< 10keV). As a consequence, neither beam instabilities, due to electrical discharges within the excited volume, nor losses of energy for beam electrons before striking the sample, due to the presence of the electrostatic charge-induced potential, are noted : measurements from both coated and uncoated samples give comparable results which demonstrates that the carbon coating is not the cause of the observed errors.

scholarly journals Electronic Phenomena of Transition Metal Oxides

Crystals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 256
Author(s):  
Christian Rodenbücher ◽  
Kristof Szot
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Metal Oxides ◽  
Real World ◽  
Transition Metal Oxides ◽  
Major Research ◽  
Research Fields ◽  
Real World Applications

Transition metal oxides with ABO3 or BO2 structures have become one of the major research fields in solid state science, as they exhibit an impressive variety of unusual and exotic phenomena with potential for their exploitation in real-world applications [...]

Recent advances of layered-transition metal oxides for energy-related applications

2021 ◽  
Vol 36 ◽  
pp. 514-550
Author(s):  
Zhihao Lei ◽  
Jang Mee Lee ◽  
Gurwinder Singh ◽  
C.I. Sathish ◽  
Xueze Chu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Recent Advances ◽  
Layered Transition Metal
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