The Degree‐of‐Order Dependent Electronic Structures and Magnetic Properties of Fe 3 Si Alloys
The effect of ordering degree on the electronic structures and magnetism of Fe 3 Si alloys are investigated scientifically using first‐principles calculations based on plane‐wave pseudopotential theory. The studied results of the heat of formation and cohesive energy for D0 3 and B 2 structures of F...
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Published in | physica status solidi (b) Vol. 257; no. 5 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
01.05.2020
|
Online Access | Get full text |
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Summary: | The effect of ordering degree on the electronic structures and magnetism of Fe
3
Si alloys are investigated scientifically using first‐principles calculations based on plane‐wave pseudopotential theory. The studied results of the heat of formation and cohesive energy for D0
3
and B
2
structures of Fe
3
Si reveal that the order of structural stability from high to low is B
2
‐9, B
2
‐8, B
2
‐7, B
2
‐6, D0
3
/B
2
‐1, B
2
‐2, B
2
‐3, B
2
‐4, and B
2
‐5. Both D0
3
and B
2
structures of Fe
3
Si exhibit the metallic feature. A wider breadth of the pseudogap with occupation of Si sites by more Fe[B] atoms except B
2
‐5 implies that the hybridization and covalent bond are intensified. Meanwhile, with substitution of Fe[B] atoms by more Si atoms, the stability of the system improves because the Fermi level is nearer to the bottom of the pseudogap. The origin of ferromagnetism for ordered Fe
3
Si except B
2
‐9 is mainly from the Fe 3d spin polarization. Compared with D0
3
structure of Fe
3
Si, an increment in the concentration of Fe atoms with occupation of Si sites by more Fe[B] atoms causes the change of interaction between Fe and Si atoms and the total magnetic moment increases. On the contrary, the total magnetic moment decreases with gradual substitution of Fe[B] atoms by Si atoms. |
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ISSN: | 0370-1972 1521-3951 |
DOI: | 10.1002/pssb.201900667 |