Theoretical modeling of the singlet–triplet spin transition in different Ni(ii)-diketo-pyrphyrin-based metal–ligand octahedral complexes

2021 ◽  
Author(s):  
Alex-Adrian Farcaş ◽  
Attila Bende
Keyword(s):  
Charge Transfer ◽  
Structural Stability ◽  
Spin Transition ◽  
Theoretical Modeling ◽  
Coupled Cluster ◽  
Spin Orbit ◽  
Transfer Effects ◽  
Metal Ligand

The structural stability, charge transfer effects and strength of the spin–orbit couplings in different Ni(ii)–ligand complexes have been studied at the DFT (B3LYP and CAM-B3LYP) and coupled cluster (DLPNO-CCSD(T)) levels of theory.

scholarly journals Spin–orbit effects in optical spectra of gold–silver trimers

2018 ◽  
Vol 20 (14) ◽  
pp. 9108-9114 ◽  
Author(s):  
A. Shayeghi ◽  
L. F. Pašteka ◽  
D. A. Götz ◽  
P. Schwerdtfeger ◽  
R. Schäfer
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Optical Spectra ◽  
Spin Orbit ◽  
Transfer Effects ◽  
Gold Silver ◽  
Cationic Gold

Photodissociation spectra of cationic gold–silver trimers are analysed using relativistic electronic structure theories paying special attention to the importance of spin–orbit and charge transfer effects.

The suppression of spin–orbit coupling effect by the ZnO layer of La0.7Sr0.3MnO3/ZnO heterostructures grown on (001) oriented Si restores the negative magnetoresistance

Nanoscale ◽  
2021 ◽  
Author(s):  
Bibekananda Das ◽  
Prahallad Padhan
Keyword(s):  
Charge Transfer ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Negative Magnetoresistance ◽  
Magnetic Scattering ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interfacial Charge Transfer ◽  
Positive Magnetoresistance ◽  
Interfacial Charge

In Si–La0.7Sr0.3MnO3, the interfacial charge transfer driven strong localized antiferromagnetic and spin–orbit couplings favor positive magnetoresistance, which is suppressed by strong magnetic scattering induced by the top ZnO layer results in negative magnetoresistance.

Analysis of incomplete charge transfer effects in a CMOS image sensor

2013 ◽  
Vol 34 (5) ◽  
pp. 054009 ◽  
Author(s):  
Liqiang Han ◽  
Suying Yao ◽  
Jiangtao Xu ◽  
Chao Xu ◽  
Zhiyuan Gao
Keyword(s):  
Charge Transfer ◽  
Cmos Image Sensor ◽  
Image Sensor ◽  
Transfer Effects

Charge transfer effects on the chemical shift and the line width of the CuKα X-ray flourescence spectra of copper oxides

1989 ◽  
Vol 70 (5) ◽  
pp. 567-571 ◽  
Author(s):  
Jun Kawai ◽  
Yoshimasa Nihei ◽  
Masanori Fujinami ◽  
Yasuhiro Higashi ◽  
Sei Fukushima ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
Line Width ◽  
Copper Oxides ◽  
Transfer Effects ◽  
X Ray

Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au2, TlH and Tl2

1998 ◽  
Vol 293 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
Hyo-Sug Lee ◽  
Young-Kyu Han ◽  
Myeong Cheol Kim ◽  
Cheolbeom Bae ◽  
Yoon Sup Lee
Keyword(s):  
Coupled Cluster ◽  
Spin Orbit ◽  
Coupled Cluster Methods ◽  
Two Component ◽  
Cluster Methods
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