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First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy

In this paper, the structural, electronic, and elastic properties of Fe3SnC were calculated based on local density approximation (LDA) and generalized gradient approximation (GGA) in density functional theory (DFT). Compared with GGA, LDA underestimates lattice constants and overestimates binding en...

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Principais autores: Qi-Qi Liang, Qi Dai, Tian-Yu Tang, Hua-Xu Gao, Shi-Quan Wu, Yan-Lin Tang
格式: Artigo
語言:Inglês
出版: Elsevier 2024-03-01
叢編:Results in Physics
主題:
Density functional theory
Electronic structure
Magnetic properties
Elastic properties
在線閱讀:http://www.sciencedirect.com/science/article/pii/S2211379724001797
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