Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors.
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ABSTRACT:
SUBMITTER: Khandy SA
PROVIDER: S-EPMC6365636 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Publications
Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors.
Khandy Shakeel Ahmad SA Islam Ishtihadah I Gupta Dinesh C DC Khenata Rabah R Laref A A
Scientific reports 20190206 1
The structural and mechanical stability of Fe<sub>2</sub>TaAl and Fe<sub>2</sub>TaGa alloys along with the electronic properties are explored with the help of density functional theory. On applying different approximations, the enhancement of semiconducting gap follows the trend as GGA < mBJ < GGA + U. The maximum forbidden gaps observed by GGA + U method are E<sub>g</sub> = 1.80 eV for Fe<sub>2</sub>TaAl and 1.30 eV for Fe<sub>2</sub>TaGa. The elastic parameters are simulated to determine the s ...[more]
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