Ab initio study on the size effect of symmetric and asymmetric ferroelectric tunnel junctions: A comprehensive picture with regard to the details of electrode/ferroelectric interfaces

2013 ◽  
Vol 114 (6) ◽  
pp. 064105 ◽  
Author(s):  
W. J. Chen ◽  
Yue Zheng ◽  
X. Luo ◽  
B. Wang ◽  
C. H. Woo
Keyword(s):  
Size Effect ◽  
Ab Initio ◽  
Tunnel Junctions ◽  
Ab Initio Study ◽  
Comprehensive Picture

Ab initio investigation of supported Au–Mn nanowires

2017 ◽  
Vol 31 (13) ◽  
pp. 1750142 ◽  
Author(s):  
K. M. Tsysar ◽  
S. V. Kolesnikov ◽  
I. I. Sitnikov ◽  
A. M. Saletsky
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Critical Temperature ◽  
Size Effect ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Magnetic Moments ◽  
Ab Initio Study ◽  
Kinetic Monte Carlo Simulation ◽  
Strong Size Effect

We present an ab initio study of surface supported Au–Mn nanowires. Three different substrates are discussed: Cu(110), stepped Cu(111) and Si(001) surface. The emergence of stable antiferromagnetic (AFM) solutions in Au–Mn nanowires was found in all three cases. We found the nonzero magnetic moments of Mn atoms, however, the bulk of manganese is paramagnetic. The critical temperature of the Au–Mn wires is calculated by means of kinetic Monte Carlo simulation. The strong size-effect of the critical temperature is demonstrated.

Diverse polarization bi-stability in ferroelectric tunnel junctions due to the effects of the electrode and strain: an ab initio study

2017 ◽  
Vol 19 (30) ◽  
pp. 20147-20159 ◽  
Author(s):  
G. L. Jiang ◽  
W. J. Chen ◽  
Biao Wang ◽  
Jian Shao ◽  
Yue Zheng
Keyword(s):  
Ab Initio ◽  
Tunnel Junctions ◽  
Ab Initio Study ◽  
Comprehensive View

More than 1000 structures were calculated to provide a comprehensive view on the electrode- and strain-controlling polarization stability in FTJs.

Exponential size-dependent tunability of strain on the transport behavior in ZnO tunnel junctions: an ab initio study

2015 ◽  
Vol 17 (38) ◽  
pp. 25583-25592 ◽  
Author(s):  
Jia Zhu ◽  
W. J. Chen ◽  
G. H. Zhang ◽  
Yue Zheng
Keyword(s):  
Ab Initio ◽  
Tunnel Junction ◽  
Tunnel Junctions ◽  
Ab Initio Study ◽  
Interesting Issue ◽  
Size Dependent ◽  
Transport Behavior ◽  
Mechanical Sensors ◽  
Exponential Size ◽  
External Strain

It is an interesting issue if the transport behavior of a piezoelectric tunnel junction is sensitive to external strain or stress, and it implies a prospect for developing novel mechanical sensors, transducers, piezotronic devices, etc.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

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