Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study
Sima Mahmoudi,
Mir Maqsood Golzan,
Ebrahim Nemati-Kande
Abstract:In this study, the structural, elastic, electronic, and thermoelectric properties of full Li2BeAl and Li2BeGa Heusler alloys were explored using density functional and the Boltzmann transport theories. The GGA and HSE approximations have been used for the exchange–correlation potential. Results indicated that these two compounds are more energetically stable in the inverse Heusler structure. Additionally, both Li2BeAl and Li2BeGa Heusler alloys were found to be mechanically stable due to the positive values of… Show more
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