Overlayer-induced valence states, and evidence for charge transfer in Na/GaP(110) and Na/GaAs(110): A comparative photoemission study

1993 ◽  
Vol 11 (4) ◽  
pp. 1492 ◽  
Author(s):  
D. A. Evans
Keyword(s):  
Charge Transfer ◽  
Valence States ◽  
Photoemission Study

Photoemission study on the valence bands of DMe-DCNQI derived charge-transfer salts

1991 ◽  
Vol 1 (9) ◽  
pp. 1347-1354 ◽  
Author(s):  
D. Schmeißer ◽  
A. Gonzales ◽  
J. U. von Schütz ◽  
H. Wachtel ◽  
H. C. Wolf
Keyword(s):  
Charge Transfer ◽  
Charge Transfer Salts ◽  
Valence Bands ◽  
Photoemission Study

scholarly journals A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

2020 ◽  
Author(s):  
Balázs Kozma ◽  
Attila Tajti ◽  
Baptiste Demoulin ◽  
Róbert Izsák ◽  
Marcel Nooijen ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excitation Energy ◽  
Systematic Investigation ◽  
Coupled Cluster ◽  
Excitation Energies ◽  
Chemical Methods ◽  
Valence States ◽  
Quantum Chemical Methods ◽  
Material Physics ◽  
Cluster Methods

There are numerous publications on benchmarking quantum chemistry methods for excited states. These studies rarely include Charge Transfer (CT) states although many interesting phenomena in e.g. biochemistry and material physics involve transfer of electron between fragments of the system. Therefore, it is timely to test the accuracy of quantum chemical methods for CT states, as well. In this study we first suggest a set benchmark systems consisting of dimers having low-energy CT states. On this set, the excitation energy has been calculated with coupled cluster methods including triple excitations (CC3, CCSDT-3, CCSD(T)(a)* ), as well as with methods including full or approximate doubles (CCSD, STEOM-CCSD, CC2, ADC(2), EOM-CCSD(2)). The results show that the popular CC2 and ADC(2) methods are much more inaccurate for CT states than for valence states. On the other hand, CCSD seems to have similar systematic overestimation of the excitation energies for both valence and CT states. Concerning triples methods, the new CCSD(T)(a)* method including non-iterative triple excitations preforms very well for all type of states, delivering essentially CCSDT quality results.<br>

scholarly journals Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd1−xCaxBaCo2O5+δ (0 ≤ x ≤ 0.4)

RSC Advances ◽  
2019 ◽  
Vol 9 (35) ◽  
pp. 20161-20168
Author(s):  
Rong Zhang ◽  
Bo Xiang ◽  
Lei Xu ◽  
Liru Xia ◽  
Chunhua Lu
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Catalytic Efficiency ◽  
Double Perovskite ◽  
Functional Theory ◽  
Ca Doping ◽  
Valence States

Ca-doping affects the overall catalytic efficiency by adjusting the distribution of Co valence states and oxygen vacancies due to the strengthening of the charge transfer between O-2p and Co-3d orbitals upon substitution of Gd by Ca.

Composition-dependent charge transfer and phase separation in the V1−xRexO2 solid solution

2017 ◽  
Vol 46 (5) ◽  
pp. 1606-1617 ◽  
Author(s):  
D. Mikhailova ◽  
N. N. Kuratieva ◽  
Y. Utsumi ◽  
A. A. Tsirlin ◽  
A. M. Abakumov ◽  
...  
Keyword(s):  
Solid Solution ◽  
Phase Separation ◽  
Charge Transfer ◽  
Single Phase ◽  
Mixed Valence ◽  
Valence States

The V1−xRexO2 solid solution with 0.03 < x ≤ 0.15 undergoes below 1000 K a phase separation to two isostructural phases with mixed-valence states Re4+/Re6+, while only a single phase exists for x ≤ 0.03 and x ≥ 0.30 with Re6+ and Re4+, respectively.

PHOTOEMISSION STUDY OF PURE AND Cs-INTERCALATED VSe2

1994 ◽  
Vol 08 (20) ◽  
pp. 1261-1268 ◽  
Author(s):  
H.I. STARNBERG ◽  
H.E. BRAUER ◽  
P.O. NILSSON ◽  
L.J. HOLLEBOOM ◽  
H.P. HUGHES
Keyword(s):  
Charge Transfer ◽  
Band Structure ◽  
Valence Band ◽  
Band Model ◽  
Valence Band Structure ◽  
Band Structure Calculations ◽  
Band Dispersion ◽  
Self Consistent ◽  
Photoemission Study ◽  
Structure Calculations

We report photoemission studies of the valence band structure of VSe 2 and of VSe2 intercalated with Cs. Pure VSe 2 showed significant band dispersion both perpendicular and parallel to the layers, i.e. the valence band of VSe 2 is 3D in character, confirming self-consistent LAPW band structure calculations. After Cs intercalation the perpendicular band dispersion vanished, while that parallel to the layers remained, showing that the valence band structure had become 2D. The observed changes go far beyond the rigid band model, but are largely understandable in terms of intercalation-induced decoupling of the VSe 2 layers, and charge transfer from the Cs.

Photoemission study of the Si(111)-√3 × √3 -Pb mosaic phase: Observation of a large charge transfer

1992 ◽  
Vol 45 (11) ◽  
pp. 6321-6324 ◽  
Author(s):  
C. J. Karlsson ◽  
E. Landemark ◽  
Y.-C. Chao ◽  
R. I. G. Uhrberg
Keyword(s):  
Charge Transfer ◽  
Phase Observation ◽  
Photoemission Study ◽  
Large Charge
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