Radical based molecular transport system as good molecular spintronics device predicted by first-principles study

2017 ◽  
Vol 133 ◽  
pp. 93-98 ◽  
Author(s):  
J. Zhang ◽  
K.L. Yao
Keyword(s):  
Transport System ◽  
First Principles ◽  
Molecular Transport ◽  
First Principles Study ◽  
Molecular Spintronics ◽  
Spintronics Device

Controlling Through-Space and Through-Bond Exchange Pathways in Bis-Cobaltocenes for Molecular Spintronics

2019 ◽  
Author(s):  
Sarah Puhl ◽  
Torben Steenbock ◽  
Carmen Herrmann ◽  
Jürgen Heck
Keyword(s):  
Chemical Synthesis ◽  
First Principles ◽  
Information Transfer ◽  
Spin Coupling ◽  
Molecular Spintronics ◽  
Pathways Analysis ◽  
Chemical Strain

Pinching molecules via chemical strain suggests intuitive consequences, such as compression at the pinched site, and clothespin-like opening of other parts of the structure. If this opening affects two spin centers, it should result in reduced communication between them. We show that for a naphthalene-bridged biscobaltocenes with competing through-space and through-bond pathways, the consequences of pinching are far less intuitive: despite the known dominance of through-space interactions, the bridge plays a much larger role for exchange spin coupling than previously assumed. Based on a combination of chemical synthesis, structural, magnetic and redox characterization, and a newly developed first-principles theoretical pathways analysis, we can suggest a comprehensive explanation for this nonintuitive behavior. These results are of interest for molecular spintronics, as naphthalene-linked cobaltocenes can form wires on surfaces for potential spin-only information transfer.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study
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