scholarly journals Publisher’s Note: “Re-evaluation of the electronic structure and thermoelectric properties of narrow-gap semiconducting α-SrSi2: A complementary experimental and first-principles hybrid-functional approach” [J. Appl. Phys. 129, 115101 (2021)]

2021 ◽  
Vol 129 (21) ◽  
pp. 219902
Author(s):  
Daishi Shiojiri ◽  
Tsutomu Iida ◽  
Tomoyuki Kadono ◽  
Masato Yamaguchi ◽  
Takuya Kodama ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Functional Approach ◽  
Narrow Gap ◽  
Hybrid Functional

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

The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach

2019 ◽  
Vol 7 (25) ◽  
pp. 7664-7671 ◽  
Author(s):  
Enamullah Enamullah ◽  
Pil-Ryung Cha
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Transport Theory ◽  
Mechanical Stability ◽  
Functional Approach ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
P Type

In the combined framework of density functional and Boltzmann transport theory, we have systematically studied the electronic structure, mechanical stability and thermoelectric properties of the semiconducting quaternary Heusler alloy, CoFeTiAl.

Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

2018 ◽  
Vol 20 (45) ◽  
pp. 28575-28582 ◽  
Author(s):  
Bhagwati Prasad Bahuguna ◽  
L. K. Saini ◽  
Rajesh O. Sharma ◽  
Brajesh Tiwari
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Hybrid Functional ◽  
Functional Theory

We have investigated the structural, electronic and thermoelectric properties of GaS, GaSe and GaTe monolayers based on the first-principles approach by using density functional theory and the semi-classical Boltzmann transport equation.

First-Principles Study of Electronic Structure and Thermoelectric Properties of Ge-Doped Tin Clathrates

2014 ◽  
Vol 43 (6) ◽  
pp. 2081-2085 ◽  
Author(s):  
K. Akai ◽  
K. Kishimoto ◽  
T. Koyanagi ◽  
Y. Kono ◽  
S. Yamamoto
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Study

High pressure effect on the electronic structure and thermoelectric properties of BiCuSeO: first-principles calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54819-54825 ◽  
Author(s):  
Daifeng Zou ◽  
Yunya Liu ◽  
Shuhong Xie ◽  
Jianguo Lin ◽  
Hairong Zheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Pressure Effect ◽  
First Principles Calculations ◽  
High Pressure Effect

Energetic stability, oxidation states, and electronic structure of Bi-doped NaTaO3: a first-principles hybrid functional study

2016 ◽  
Vol 18 (2) ◽  
pp. 857-865 ◽  
Author(s):  
Paul H. Joo ◽  
Maziar Behtash ◽  
Kesong Yang
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Relative Stability ◽  
Chemical Potential ◽  
Oxidation States ◽  
Functional Study ◽  
Hybrid Functional ◽  
Energetic Stability

Hybrid functional calculations (HSE) well predict the relative stability of Bi-doped NaTaO3 as a function of Na chemical potential.

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