orbital composition
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2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Shaozhi Li ◽  
Alberto Nocera ◽  
Umesh Kumar ◽  
Steven Johnston

AbstractAlthough many experiments imply that oxygen orbitals play an essential role in the high-temperature superconducting cuprates, their precise role in collective spin and charge excitations and superconductivity is not yet fully understood. Here, we study the doping-dependent dynamical spin and charge structure factors of single and multi-orbital (pd) models for doped one-dimensional corner-shared spin-chain cuprates using several numerically exact methods. In doing so, we determine the orbital composition of the collective spin and charge excitations of cuprates, with important implications for our understanding of these materials. For example, we observe a particle-hole asymmetry in the orbital-resolved charge excitations, which is directly relevant to resonant inelastic x-ray scattering experiments and not captured by the single-band Hubbard model. Our results imply that one must explicitly include the oxygen degrees of freedom in order to fully understand some experimental observations on cuprate materials.


2020 ◽  
Author(s):  
José V. Dos Santos ◽  
Sergio R. de Lazaro ◽  
Luis H. S. Lacerda ◽  
Renan A. P. Ribeiro ◽  
Flavia Marszaukowski ◽  
...  

Anticarcinogen compounds are extensively investigated in current days. Among the potential alternatives to develop effective drugs for this purpose, stands out the ruthenium (II) complex presents satisfactory anti-tumor activity. In particular, this kind of compounds has been investigated as a possible substitute for Platinum-based drugs. However, Ru (II) complexes need more investigation to understand the ligands' effect on biological environments, such as cytotoxicity, metabolism, accumulation on tumor issues, and others. Therefore, in this work, a robust DFT/B3LYP theoretical investigation was performed using GAUSSIAN09 in order to investigate the effects of the water solvent on structural and electronic properties of the (6-p-cymene)Ru(II)Cl2(meapy) complex. The results indicate meaningful structural changes regarding gas phase due to water solvation. Likewise, the electronic results suggest the minimization of the frontier orbitals energy by water solvent while the molecular orbital composition is not affected.


2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Thomas J. Nummy ◽  
Justin A. Waugh ◽  
Stephen P. Parham ◽  
Qihang Liu ◽  
Hung-Yu Yang ◽  
...  

2017 ◽  
Vol 95 (16) ◽  
Author(s):  
Victor A. Rogalev ◽  
Tomáš Rauch ◽  
Markus R. Scholz ◽  
Felix Reis ◽  
Lenart Dudy ◽  
...  

2016 ◽  
Vol 93 (8) ◽  
Author(s):  
Philipp Eickholt ◽  
Peter Krüger ◽  
Sebastian D. Stolwijk ◽  
Anke B. Schmidt ◽  
Markus Donath

2010 ◽  
Vol 132 (28) ◽  
pp. 9715-9727 ◽  
Author(s):  
Nicole Lee ◽  
Taras Petrenko ◽  
Uwe Bergmann ◽  
Frank Neese ◽  
Serena DeBeer

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