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The Half-Metallicity of Co2FeGe Full Heusler Alloy in (001) Thin Film: First Principles Study

Authors
Hyun, Jung-MinKim, Miyoung
Issue Date
Jan-2018
Publisher
KOREAN PHYSICAL SOC
Keywords
First-principles calculations; Electronic structures; Ferromagnetic; Half-metallicity
Citation
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.72, no.2, pp 276 - 282
Pages
7
Journal Title
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
Volume
72
Number
2
Start Page
276
End Page
282
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/4750
DOI
10.3938/jkps.72.276
ISSN
0374-4884
1976-8524
Abstract
The electronic and magnetic properties of the Co2FeGe full Heusler alloy in (001) thin film are investigated using the first-principles electronic structure calculations within the density functional theory. We employ various exchange correlation functionals including the local density approximation (LDA), the generalized gradient approximation (GGA), and the additional +U corrections for strong on-site Coulomb interaction of transition metal 3d states, aiming to examine the correlation effect on the electronic structures which determine the spin gap and thus the half-metallicity. Our results reveal that the Co2FeGe thin film is metallic in both LDA and GGA, while the +U correction opens up the spin gap for spin minority channel in GGA+U but not in LDA+U in contrast to its bulk alloy which is predicted to be half-metallic in both LDA+U and GGA+U approaches with total spin magnetic moment of 6 mu(B) . It is found that the surface states developed around the Fermi level and the enhanced 3de(g)-t(2g) band splitting for the spin minority channel due to the correlation effect play critical roles to determine the emergence of the half-metallicity.
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Kim, Mi Young
첨단소재·전자융합공학부 (신소재물리전공)
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