Investigation on native defects of α -MgAgSb and its effects on thermoelectric properties using first principles calculations

2017 ◽  
Vol 17 (10) ◽  
pp. 1279-1287 ◽  
Author(s):  
Zhuoyi Pang ◽  
Xiwen Zhang ◽  
Chao Wang
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Native Defects

Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

2010 ◽  
Vol 32 (7) ◽  
pp. 1298-1302 ◽  
Author(s):  
Chong Han ◽  
Shi-Shen Yan ◽  
Xue-Ling Lin ◽  
Shu-Jun Hu ◽  
Ming-Wen Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects ◽  
Co Doping

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

scholarly journals Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25900-25911 ◽  
Author(s):  
Esmaeil Pakizeh ◽  
Jaafar Jalilian ◽  
Mahnaz Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

2020 ◽  
Vol 22 (37) ◽  
pp. 21147-21157
Author(s):  
Raphael M. Tromer ◽  
A. Freitas ◽  
Isaac M. Felix ◽  
Bohayra Mortazavi ◽  
L. D. Machado ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Boron Doped

We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers.

scholarly journals High thermoelectric performance of the distorted bismuth(110) layer

2016 ◽  
Vol 18 (26) ◽  
pp. 17373-17379 ◽  
Author(s):  
L. Cheng ◽  
H. J. Liu ◽  
J. Zhang ◽  
J. Wei ◽  
J. H. Liang ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Boltzmann Transport

The thermoelectric properties of the distorted bismuth(110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons.

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