scholarly journals Spin-phonon coupling and effect of pressure in the superconductor LiFeAs: Lattice dynamics from first-principles calculations

2010 ◽  
Vol 82 (1) ◽  
Author(s):  
G. Q. Huang ◽  
Z. W. Xing ◽  
D. Y. Xing
Keyword(s):  
First Principles ◽  
Lattice Dynamics ◽  
First Principles Calculations ◽  
Phonon Coupling ◽  
Effect Of Pressure

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.

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.

THEORETICAL INVESTIGATION OF THE ELASTIC PROPERTIES AND LATTICE DYNAMICS OF THE MgSxSe1-x ALLOY

2007 ◽  
Vol 21 (05) ◽  
pp. 249-259 ◽  
Author(s):  
K. BOUAMAMA ◽  
P. DJEMIA
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Local Density ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Virtual Crystal Approximation ◽  
Functional Theory ◽  
Density Functional Perturbation Theory

Structural and elastic properties as well as lattice dynamics of ternary MgS x Se 1-x alloy have been studied using first-principles calculations. These are done using density functional theory (DFT) and density functional perturbation theory (DFPT) within the local density approximation (LDA) and employing the virtual-crystal approximation (VCA). We found that the lattice parameter, the elastic constants and the phonon frequencies follow a quadratic law in x.

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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