A theoretical study of the resonant multiphoton ionization from a molecular system: Relaxation effects

1981 ◽  
Vol 75 (10) ◽  
pp. 5110-5117 ◽  
Author(s):  
Y. Fujimura ◽  
S. H. Lin
Keyword(s):  
Theoretical Study ◽  
Molecular System ◽  
Multiphoton Ionization ◽  
Relaxation Effects

Theoretical Study of the Inter-ionic Hydrogen Bonding in the GZT Molecular System

2003 ◽  
Vol 50 (3B) ◽  
pp. 765-775 ◽  
Author(s):  
Cheng Chen ◽  
Min-Hsien Liu ◽  
Sou-Ro Cheng ◽  
Lung-Shing Wu
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular System ◽  
Ionic Hydrogen Bonding

Theoretical Study of Local Electric Conductive Properties by Electronic Tension Density

2016 ◽  
Vol 879 ◽  
pp. 2473-2478
Author(s):  
Hiroo Nozaki ◽  
Masato Senami ◽  
Kazuhide Ichikawa ◽  
Akitomo Tachibana
Keyword(s):  
Electronic Structure ◽  
Steady State ◽  
Electric Current ◽  
Lorentz Force ◽  
Theoretical Study ◽  
Molecular System ◽  
Nonequilibrium Steady State ◽  
Force Density ◽  
Conductive Properties

We discuss the use of tension density for analyzing the electronic structure of a molecular system in a nonequilibrium steady state under the existence of electric current. By using the Rigged QED quantities defined at each point in space, such as tension density, local electric conductive properties are investigated. In particular, by computing benzenedithiol, it is numerically shown that the tension density serves as counter force to the Lorentz force density.

Theoretical Study of Electronic Structures of Bi2Te3/Sb2Te3 Superlattices

2003 ◽  
Vol 793 ◽  
Author(s):  
Hong Li ◽  
Daniel Bilc ◽  
S. D. Mahanti
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Lattice Relaxation ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Effective Masses ◽  
Relaxation Effects ◽  
Superlattice Structures ◽  
Structure Calculations

ABSTRACTTo understand thermoelectric properties of multiplayer Bi2Te3/Sb2Te3 superlattices, especially their charge transport properties, electronic structure calculations were carried out using ab-initio gradient corrected density functional theory. The superlattice structures of (1,1) and (1,2) Bi2Te3/Sb2Te3 multilayers were optimized and their band structures were compared with each other. Different lattice relaxation effects are observed for the two structures. The cross-plane and inplane effective masses for both these systems are found to be comparable, consistent with experimental mobility measurements.

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