First-Principles Quantum and Quantum-Classical Simulations of Exciton Diffusion in Semiconducting Polymer Chains at Finite Temperature

2020 ◽  
Vol 16 (9) ◽  
pp. 5441-5455 ◽  
Author(s):  
Rainer Hegger ◽  
Robert Binder ◽  
Irene Burghardt
Keyword(s):  
First Principles ◽  
Finite Temperature ◽  
Polymer Chains ◽  
Semiconducting Polymer ◽  
Exciton Diffusion

First-principles quantum simulations of exciton diffusion on a minimal oligothiophene chain at finite temperature

2020 ◽  
Vol 221 ◽  
pp. 406-427 ◽  
Author(s):  
Robert Binder ◽  
Irene Burghardt
Keyword(s):  
First Principles ◽  
Finite Temperature ◽  
Quantum Simulations ◽  
Exciton Diffusion ◽  
Quantum Dynamical ◽  
Dynamical Simulations

Quantum dynamical simulations for a 20-site oligothiophene chain at finite temperature highlight the stochastic driving of exciton–polarons by torsional fluctuations.

scholarly journals First-principles dynamical CPA to finite-temperature magnetism of transition metals

2010 ◽  
Vol 200 (3) ◽  
pp. 032030 ◽  
Author(s):  
Y Kakehashi ◽  
T Tamashiro ◽  
M A R Patoary ◽  
T Nakamura
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Finite Temperature

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

Effects of finite temperature on the surface energy in Al alloys from first-principles calculations

2019 ◽  
Vol 479 ◽  
pp. 499-505
Author(s):  
Zhipeng Wang ◽  
Dongchu Chen ◽  
Qihong Fang ◽  
Hong Chen ◽  
Touwen Fan ◽  
...  
Keyword(s):  
Surface Energy ◽  
First Principles ◽  
Finite Temperature ◽  
Al Alloys ◽  
First Principles Calculations

scholarly journals Graphene induced electrical percolation enables more efficient charge transport at a hybrid organic semiconductor/graphene interface

2018 ◽  
Vol 20 (6) ◽  
pp. 4422-4428 ◽  
Author(s):  
Nicolas Boulanger ◽  
Victor Yu ◽  
Michael Hilke ◽  
Michael F. Toney ◽  
David R. Barbero
Keyword(s):  
Charge Transport ◽  
Organic Semiconductor ◽  
Self Assembly ◽  
Carrier Mobility ◽  
Polymer Chains ◽  
Semiconducting Polymer ◽  
Electrical Percolation ◽  
Graphene Interface ◽  
Efficient Charge

Self-assembly of semiconducting polymer chains during crystallization reveals a percolation induced mechanism of charge transport on graphene, which enhances current and carrier mobility.

New high pressure polymorph of the CaSi2 compound with Laves structure

2014 ◽  
Vol 28 (10) ◽  
pp. 1450080
Author(s):  
Hichem Bouderba ◽  
Raouf Beddiaf
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Finite Temperature ◽  
First Principles Calculations ◽  
Laves Phases

In the present work, based on first-principles calculations, we show that it is possible to obtain a new high pressure polymorph of the CaSi 2 compound with a Laves structure. It corresponds to the MgCu 2-type (C15) which is one of the three most important Laves phases. We also show that the two other structures, MgNi 2- and MgZn 2-types are very competitive energetically and are possible candidates for finite temperature investigations.

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