Phase stability, mechanical, electronic and thermodynamic properties of the Ga3Sc compound: An ab-initio study
Inorganic Chemistry Communications(2020)
摘要
•Structural, electronic and elastic properties of Ga3Sc intermetallic compound were investigated via DFT.•Phase stability and structure of Ga3Sc in L12 and D022 and D023 phases were studied for the first time.•Pressure dependent electronic and bonding characters of Ga3Sc polymorphs were studied for the first time.•Various thermo-physical properties were investigated within the quasi-harmonic approximation.•Theoretical results showed good agreement with prior experimental and theoretical findings, where available.
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关键词
DFT,FP-LAPW,Elastic properties,Electronic properties,Thermodynamic properties,Intermetallic Ga3Sc compound
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