scholarly journals Electronic, vibrational, and electron–phonon coupling properties in SnSe2 and SnS2 under pressure

2020 ◽  
Vol 8 (46) ◽  
pp. 16404-16417
Author(s):  
Gyanu Prasad Kafle ◽  
Christoph Heil ◽  
Hari Paudyal ◽  
Elena R. Margine
Keyword(s):  
First Principles ◽  
Lattice Stability ◽  
First Principles Calculations ◽  
Phonon Coupling ◽  
Effect Of Pressure ◽  
Electron Phonon Coupling ◽  
Phonon Properties

First-principles calculations are used to investigate the effect of pressure on lattice stability, electron–phonon properties, and superconductivity in SnSe2 and SnS2.

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 .

Superconductivity in nitrogen-doped 3C–SiC from first-principles calculations

2017 ◽  
Vol 31 (12) ◽  
pp. 1750116 ◽  
Author(s):  
Ning Liu ◽  
Wenjun Wang ◽  
Liwei Guo ◽  
Tonghua Peng ◽  
Xiaolong Chen
Keyword(s):  
Transition Temperature ◽  
First Principles ◽  
Lattice Dynamics ◽  
Doping Concentration ◽  
First Principles Calculations ◽  
Phonon Coupling ◽  
Nitrogen Doped ◽  
Electron Phonon Coupling ◽  
Optical Modes ◽  
N Doping

The electronic structure and the lattice dynamics of N-doped 3C–SiC have been studied using the first-principles calculations. Electrons are introduced to the conduction band bottom at the X-point of the Brillouin zone. It is revealed that the acoustical modes and optical modes soften upon N doping. The softened acoustical modes contribute over twice of what the optical modes do to the electron–phonon coupling strength. We predict that the superconductivity will occur with N doping concentration beyond about 3 at.% and the transition temperature can reach 11.36 K upon doping of N at about 5 at.% for 3C–SiC.

The Impact of Electron-Phonon Coupling on the Figure of Merit of Ternary Monolayers Nb2SiTe4 and Nb2GeTe4

2021 ◽  
Author(s):  
Nirpendra Singh ◽  
Muhammad Sajjad
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Phonon Coupling ◽  
Boltzmann Transport Theory ◽  
Electron Phonon Coupling ◽  
The Impact

We have comprehensively demonstrated the thermal transport properties of ternary monolayers Nb2SiTe4 and Nb2GeTe4 by employing first-principles calculations and the semi-classical Boltzmann transport theory, including the electron-phonon coupling. The appealing...

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