Theoretical investigations of the electronic properties of vanadium oxides. 1. Pseudopotential periodic Hartree-Fock study of vanadium pentoxide crystal lattice

1993 ◽  
Vol 5 (5) ◽  
pp. 641-647 ◽  
Author(s):  
J. Y. Kempf ◽  
B. Silvi ◽  
A. Dietrich ◽  
C. R. A. Catlow ◽  
B. Maigret
Keyword(s):  
Crystal Lattice ◽  
Electronic Properties ◽  
Vanadium Pentoxide ◽  
Vanadium Oxides ◽  
Hartree Fock ◽  
Theoretical Investigations

Electronic properties of vanadium pentoxide by inelastic scattering method

2021 ◽  
Author(s):  
Gunjan Arora ◽  
Pooja K. Joshi ◽  
Kishor Kumar ◽  
B. L. Ahuja
Keyword(s):  
Inelastic Scattering ◽  
Electronic Properties ◽  
Vanadium Pentoxide ◽  
Scattering Method

scholarly journals Exploring a near-Hartree–Fock–Kohn–Sham approach to study electronic properties of azobenzene in interaction with gold: From clusters to the Au(111) surface

2020 ◽  
Vol 153 (21) ◽  
pp. 214701
Author(s):  
Gabriel F. Martins ◽  
Bernardo de P. Cardoso ◽  
Nuno Galamba ◽  
Benedito J. C. Cabral
Keyword(s):  
Electronic Properties ◽  
Hartree Fock

Theoretical investigations of physical stability, electronic properties and hardness of transition-metal tungsten borides WBx(x=2.5, 3)

2015 ◽  
Vol 635 ◽  
pp. 205-209 ◽  
Author(s):  
ShiQuan Feng ◽  
Feng Guo ◽  
JunYu Li ◽  
YongQiang Wang ◽  
LaMei Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Physical Stability ◽  
Theoretical Investigations ◽  
Tungsten Borides

Defects Energetics and Electronic Properties of Li Doped ZnO: A Hybrid Hartree-Fock and Density Functional Study

2012 ◽  
Vol 25 (3) ◽  
pp. 261-268 ◽  
Author(s):  
Xu Sun ◽  
You-song Gu ◽  
Xue-qiang Wang ◽  
Yue Zhang
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Hartree Fock ◽  
Doped Zno

Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Al3Ti and Al3V compounds in L12 structure under high pressure

2019 ◽  
Vol 6 (5) ◽  
pp. 056536 ◽  
Author(s):  
Fan-Shun Meng ◽  
Zhen Yao ◽  
Monika Všianská ◽  
Martin Friák ◽  
Mojmír Šob
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Theoretical Investigations ◽  
L12 Structure

Vanadium Oxides as Host Materials for Lithium and Sodium Intercalation.

1990 ◽  
Vol 210 ◽  
Author(s):  
K. West ◽  
B. Zachau-Christiansen ◽  
T. Jacobsen ◽  
S. Skaarup
Keyword(s):  
Alkali Metal ◽  
Vanadium Pentoxide ◽  
Electrode Materials ◽  
High Capacity ◽  
Vanadium Oxides ◽  
Alkali Metal Ions ◽  
Electrostatic Repulsion ◽  
Two Dimensional ◽  
Host System ◽  
Host Materials

AbstractA number of vanadium oxides can function as host materials for the insertion of lithium and sodium. These materials are of interest as they can be utilized as electrodes in high capacity secondary batteries.Although most of these systems are not thermodynamically stable over the entire composition interval spanned by the inserted ion, the kinetic stability of the vanadiumoxygen lattice is sufficient to ensure reversible operation at temperatures below 200 - 300°C. However, after transgression of the reversible composition interval some electrode materials exhibit characteristic changes in the voltage vs. composition curves. Depending on the guest/host system the phase formed can be either a new crystalline host phase, or an amorphous, highly defect material characterized by a smooth emf curve.The materials studied were predominantly of two-dimensional nature: Vanadium pentoxide and its molybdenum substituted analogue, which have layerlike structures due to some of the V--O bonds being long and weak, and a series of layered trivanadates. Even in their highest oxidation state the latter host structures contain an amount of interlayer alkali metal ions, balancing the otherwise strong electrostatic repulsion between adjacent oxygen layers.

Periodic Hartree−Fock Characterization of the Structure and Electronic Properties of Zeolite NaCaA

1997 ◽  
Vol 101 (4) ◽  
pp. 590-595 ◽  
Author(s):  
Julia C. White ◽  
John B. Nicholas ◽  
Anthony C. Hess
Keyword(s):  
Electronic Properties ◽  
Hartree Fock

scholarly journals Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 83668-83672 ◽  
Author(s):  
Yasunori Matsui ◽  
Kosuke Usui ◽  
Hiroshi Ikeda ◽  
Stephan Irle
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Theoretical Investigations

Theoretical studies on triplet–triplet (T1 → T0) fluorescence of the arylated trimethylenemethane (TMM) biradicals, 32˙˙, were carried out using post-Hartree–Fock ab initio and various first principles density functional theory methods.

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