Structural, Elastic, Electronic, Magnetic, and Half-Metallic Properties of Full-Heusler Compounds Fe<sub>2</sub>LiZ (Z = Ge and Si): A First-Principles Study

Structural, Elastic, Electronic, Magnetic, and Half-Metallic Properties of Full-Heusler Compounds Fe<sub>2</sub>LiZ (Z = Ge and Si): A First-Principles Study

The structural, elastic, electronic, magnetic, and half-metallic properties of full-Heusler <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></se...

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Bibliographic Details
Main Authors:	Yufeng Wen, Yanlin Yu, Zhangli Lai, Xianshi Zeng
Format:	Article
Language:	English
Published:	MDPI AG 2025-07-01
Series:	Metals
Subjects:	Fe<sub>2</sub>LiSi Fe<sub>2</sub>LiGe first-principles calculations half-metallicity spintronics
Online Access:	https://www.mdpi.com/2075-4701/15/7/808
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Summary:	The structural, elastic, electronic, magnetic, and half-metallic properties of full-Heusler <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></semantics></math></inline-formula>LiSi and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></semantics></math></inline-formula>LiGe compounds were investigated using first-principles calculations. Among the studied configurations, the cubic XA structures in the ferromagnetic state for both compounds are the most stable. They exhibit mechanical stability, elastic anisotropy, and ductility. Compared to <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></semantics></math></inline-formula>LiGe, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></semantics></math></inline-formula>LiSi demonstrates higher stability, stronger anisotropy, greater brittleness, higher Debye and melting temperatures, and a smaller Grüneisen parameter. Both compounds exhibit metallic majority-spin channels and semiconducting minority-spin channels. At the equilibrium lattice constant, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></semantics></math></inline-formula>LiSi and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></semantics></math></inline-formula>LiGe exhibit half-metallic gaps of 0.141 eV and 0.179 eV, respectively. Both compounds exhibit 100% spin-polarization ratio in specific lattice constant ranges. The total magnetic moment per formula unit (3.000 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>μ</mi><mi mathvariant="normal">B</mi></msub></semantics></math></inline-formula>) follows the generalized Slater–Pauling rule and depends on Fe atomic magnetic moments. These properties indicate that <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></semantics></math></inline-formula>LiSi and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>Fe</mi><mn>2</mn></msub></semantics></math></inline-formula>LiGe hold promise for spintronic applications.
ISSN:	2075-4701