Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory

2014 ◽  
Vol 94 (11) ◽  
pp. 708-715 ◽  
Author(s):  
A. İyigör ◽  
Ş. Uğur
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Heusler Alloys ◽  
Functional Theory ◽  
Quaternary Heusler Alloys ◽  
Phonon Properties

Theoretical investigation of ternary semiconductors half-Heusler RhTaZ (Z = Si, Ge and Sn) for thermoelectric applications

2021 ◽  
pp. 2150400
Author(s):  
Mohammed Amine Boudjeltia ◽  
Zoubir Aziz ◽  
Sabria Terkhi ◽  
Mohammed Abderrahim Bennani ◽  
Shakeel Ahmad Khandy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Density Functional ◽  
Heusler Alloys ◽  
Harmonic Model ◽  
Functional Theory ◽  
Semiconductor Behavior ◽  
Ternary Semiconductors

The structural, electronic, elastic, thermodynamic and thermoelectric properties of RhTaZ (Z = Si, Ge and Sn) half-Heusler materials have been studied using density functional theory. We have found that the compounds studied can be experimentally synthesized. Also, RhTaZ (Z = Si, Ge and Sn) alloys exhibit a semiconductor behavior following the Slater–Pauling rule. The elastic properties calculated confirm that our compounds are mechanically stable. Using Debye’s quasi-harmonic model, the thermodynamic properties of these half-Heusler alloys were investigated. For the study of thermoelectric properties, the semi-classical Boltzmann theory, as implemented in the BoltzTraP code, has been used. The high values obtained from the figure of merit for RhTaZ (Z = Si, Ge and Sn) compounds suggest that they are promising candidates for thermoelectric applications at low and high temperatures.

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