Electronic structure, lattice dynamics and thermoelectric properties of silicon nanosphere-nanoribbon layered structure from first-principles calculation

2017 ◽  
Vol 512 ◽  
pp. 68-74
Author(s):  
Peng-Xian Lu ◽  
Yi Xia
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Layered Structure ◽  
First Principles ◽  
Lattice Dynamics ◽  
First Principles Calculation

scholarly journals Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer

RSC Advances ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 5107-5117
Author(s):  
C. Y. Wu ◽  
X. L. Li ◽  
J. C. Han ◽  
H. R. Gong ◽  
S. F. Zhou
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Phonon Spectrum ◽  
Transport Theory ◽  
First Principles Calculation ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the electronic structure, phonon spectrum, and thermoelectric properties of square/octagon (s/o)-bismuth monolayer.

First-principles study of electronic structure, chemical bonding and elastic properties for new superconductor CaFeAs2

2017 ◽  
Vol 31 (02) ◽  
pp. 1650263
Author(s):  
J. G. Yan ◽  
Z. J. Chen ◽  
G. B. Xu ◽  
Z. Kuang ◽  
T. H. Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculation ◽  
Hard Material ◽  
Dirac Cone ◽  
First Time ◽  
New Superconductor

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

The electronic structure and thermoelectric properties of BiTl9Te6 and SbTl9Te6: First-principles calculations

2015 ◽  
Vol 118 (23) ◽  
pp. 235703 ◽  
Author(s):  
Li Bin Guo ◽  
Lingyun Ye ◽  
Yuan Xu Wang ◽  
Jue Ming Yang ◽  
Yu Li Yan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations
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