Thermoelectric Charge and Spin Current Generation in Magnetic Single-Molecule Junctions: First-Principles Calculations

2018 ◽  
Vol 122 (23) ◽  
pp. 12185-12192 ◽  
Author(s):  
Chao-Cheng Kaun ◽  
Yu-Chang Chen
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Spin Current ◽  
First Principles Calculations ◽  
Current Generation ◽  
Single Molecule Junctions

Conductance of Stretching Oligothiophene Single-Molecule Junctions: A First-Principles Study

2011 ◽  
Vol 115 (50) ◽  
pp. 25105-25108 ◽  
Author(s):  
Y.-H. Tang ◽  
V. M. K. Bagci ◽  
Jing-Han Chen ◽  
Chao-Cheng Kaun
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
First Principles Study ◽  
Single Molecule Junctions

scholarly journals Computational Design of Mn4 Molecules with Strong Intramolecular Exchange Coupling

2011 ◽  
Vol 21 (2) ◽  
pp. 137
Author(s):  
Nguyen Anh Tuan ◽  
Nguyen Van Thanh ◽  
Tran Thi Thuy Nu ◽  
Nguyen Huy Sinh ◽  
Vu Van Khai ◽  
...  
Keyword(s):  
High Spin ◽  
Single Molecule ◽  
First Principles ◽  
Electronic Structures ◽  
Exchange Coupling ◽  
Computational Design ◽  
First Principles Calculations ◽  
Single Molecule Magnets ◽  
Intramolecular Exchange ◽  
Ferrimagnetic Structure

The geometric and electronic structures of [Mn44+Mn3+3(µ3-L2 -)3(µ3-X -(OAc) - 3(dbm) -3] (L = O, X = F, dbmH = dibenzoyl-methane) molecule has been studied by first-principles calculations. It was shown in our previous paper that the ferrimagnetic structure of Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules is determined by the $\pi $ type hybridization between the $d_{z^2}$ orbitals at the three high-spin Mn$^{3 + }$ ions and the $t_{2g}$ orbitals at the Mn$^{4 + }$ ion by the $p$ orbitals at the $\mu _{3}$-L$^{2 - }$ ions. To design new Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules having much more stable ferrimagnetic state, one approach is suggested. That is controlling the Mn$^{4 + }$-($\mu _{3}$-L$^{2 - })$-Mn$^{3 + }$ exchange pathways by rational variation in $\mu _{3}$-L ligands to strengthen the hybridization between Mn ions. By this ligand variation, $J_{AB}$ can be enhanced by a factor of 3. Our results should facilitate the rational synthesis of new single-molecule magnets.

scholarly journals Spin photogalvanic effect in two-dimensional collinear antiferromagnets

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Rui-Chun Xiao ◽  
Ding-Fu Shao ◽  
Yu-Hang Li ◽  
Hua Jiang
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Spin Current ◽  
Symmetry Analysis ◽  
Honeycomb Lattice ◽  
Pure Spin ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Photogalvanic Effect ◽  
Physical Phenomena

AbstractRecent discovered two-dimensional (2D) antiferromagnetic (AFM) van der Waals quantum materials have attracted increasing interest due to the emergent exotic physical phenomena. The spintronic properties utilizing the intrinsic AFM state in 2D antiferromagnets, however, have been rarely found. Here we show that the spin photogalvanic effect (SPGE), which has been predicted in three-dimensional (3D) antiferromagnets, can intrinsically emerge in 2D antiferromagnets for promising spintronic applications. Based on the symmetry analysis of possible AFM orders in the honeycomb lattice, we conclude suitable 2D AFM candidate materials for realizing the SPGE. We choose two experimentally synthesized 2D collinear AFM materials, monolayer MnPS3, and bilayer CrCl3, as representative materials to perform first-principles calculations, and find that they support sizable SPGE. The SPGE in collinear 2D AFM materials can be utilized to generate pure spin current in a contactless and ultra-fast way.

CrAs(001)/AlAs(001) heterogeneous junction as a spin current diode predicted by first-principles calculations

2009 ◽  
Vol 321 (4) ◽  
pp. 312-315 ◽  
Author(s):  
Y. Min ◽  
K.L. Yao ◽  
Z.L. Liu ◽  
H.G. Cheng ◽  
S.C. Zhu ◽  
...  
Keyword(s):  
First Principles ◽  
Spin Current ◽  
First Principles Calculations
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