Electron–Phonon Coupling and Polaron Mobility in Hybrid Perovskites from First Principles

2018 ◽  
Vol 122 (2) ◽  
pp. 1361-1366 ◽  
Author(s):  
Carlo Motta ◽  
Stefano Sanvito
Keyword(s):  
First Principles ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Polaron Mobility

scholarly journals First-principles study of electron-phonon coupling and magnetoresistance of LaBi under pressure

2020 ◽  
Vol 101 (15) ◽  
Author(s):  
Jian-Feng Zhang ◽  
Peng-Jie Guo ◽  
Miao Gao ◽  
Kai Liu ◽  
Zhong-Yi Lu
Keyword(s):  
First Principles ◽  
Phonon Coupling ◽  
First Principles Study ◽  
Electron Phonon Coupling

STRUCTURE EFFECT ON THE AlB2-LIKE SUPERCONDUCTOR CaAlSi

2007 ◽  
Vol 21 (18n19) ◽  
pp. 3330-3333
Author(s):  
R. MA ◽  
M. LIU ◽  
G. Q. HUANG
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Structure Effect ◽  
First Principles Calculations ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Theory And Experiment

In this paper, using the first-principles calculations, we study the crystal structure effect on the superconductivity in CaAlSi . It is proposed that an AF-like superstructure model for Al (or Si ) atoms arranged along the c direction may mediate the inconsistency of the electron-phonon coupling estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi .

A First-Principles Study of Electron-Phonon Coupling of OsB2

2014 ◽  
Vol 597 ◽  
pp. 113-116
Author(s):  
Yue Qin Wang ◽  
Juan Gao ◽  
Shao Ping Yan
Keyword(s):  
Transition Temperature ◽  
First Principles ◽  
Linear Response ◽  
Lattice Dynamics ◽  
Superhard Material ◽  
Superconducting Transition ◽  
Phonon Coupling ◽  
Phonon Modes ◽  
Electron Phonon Coupling ◽  
Coulomb Pseudopotential

We investigated the lattice dynamics and electron-phonon coupling (EPC) of superhard material OsB2by first-principles linear response calculations. The calculated EPC parameters for the optical phonon modes at Г indicate that the heavy Os atoms play the most important role in deciding the superconducting behavior, and there are sizeable contributions from lighter B atoms to EPC. Our calculated EPC constant is 0.42, and the estimated superconducting transition temperatureTcis 2.1 K using the Coulomb pseudopotentialμ*=0.125, in excellent agreement with the experimental ones.

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