scholarly journals Examining the Effect of Exchange-Correlation Approximations in First-Principles Dynamics Simulation of Interfacial Charge Transfer

2017 ◽  
Vol 13 (6) ◽  
pp. 2634-2641 ◽  
Author(s):  
Lesheng Li ◽  
Jian Cheng Wong ◽  
Yosuke Kanai
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Dynamics Simulation ◽  
Interfacial Charge Transfer ◽  
Exchange Correlation ◽  
Interfacial Charge

scholarly journals Interfacial charge-transfer Mott state in iridate–nickelate superlattices

2019 ◽  
Vol 116 (40) ◽  
pp. 19863-19868 ◽  
Author(s):  
Xiaoran Liu ◽  
Michele Kotiuga ◽  
Heung-Sik Kim ◽  
Alpha T. N’Diaye ◽  
Yongseong Choi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Degrees Of Freedom ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Experimental Characterization ◽  
Large Crystal ◽  
Interfacial Charge Transfer ◽  
Interfacial Charge

We investigate SrIrO3/LaNiO3 superlattices in which we observe a full electron transfer at the interface from Ir to Ni, triggering a massive structural and electronic reconstruction. Through experimental characterization and first-principles calculations, we determine that a large crystal field splitting from the distorted interfacial IrO6 octahedra surprisingly dominates over the spin–orbit coupling and together with the Hund’s coupling results in the high-spin (S = 1) configurations on both the Ir and Ni sites. This demonstrates the power of interfacial charge transfer in coupling lattice, charge, orbital, and spin degrees of freedom, opening fresh avenues of investigation of quantum states in oxide superlattices.

scholarly journals Thousand-atom ab initio calculations of excited states at organic/organic interfaces: toward first-principles investigations of charge photogeneration

2018 ◽  
Vol 20 (41) ◽  
pp. 26443-26452 ◽  
Author(s):  
Takatoshi Fujita ◽  
Md. Khorshed Alam ◽  
Takeo Hoshi
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
First Principles ◽  
Wave Functions ◽  
Interfacial Charge Transfer ◽  
Organic Interfaces ◽  
Interfacial Charge

Electron and hole wave functions of low-lying and hybridized interfacial charge-transfer states across the pentacene/C60 interface.

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