DFT-based Computational Investigations of the Structural, Electronic, Elastic, and Magnetic Properties of Ternary Half-Heusler TiVX (X= Ge, Si, Pb, Sn) Compounds

Chinese Journal of Physics(2023)

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摘要
•We describe the Half-Heuslers compounds TiVX (X= Ge, Si, Pb, Sn) by utilizing DFT•Hubbard U-terms for coulombs potential in GGA+U•Structural, elastic, magnetic, and electronic calculated•these compounds are showing semiconducting behavior in spin-up configuration,•The narrow band gap above Fermi level, shows N-type semiconducting nature.
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关键词
WIEN2K,IRelast,GGA+ U,Half-Heusler alloys,Structural,Elastic,Magnetic,and Electronic properties
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