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- Title
The electronic and magnetic properties of the bulk, Sc<sub>2</sub>MnSi surfaces, and Sc<sub>2</sub>MnSi/CdTe (111) interface.
- Authors
Jolan, Mudhahir H.; Al-zyadi, Jabbar M. Khalaf
- Abstract
In this work, the electronic and magnetic features of the Sc2MnSi bulk, surfaces, and the interface with the semiconductor CdTe (111) were thoroughly researched using the first-principles calculations. The Sc2MnSi alloy with equilibrium lattice constant of 6.34 Å shows half-metallic (HM) property. This alloy exhibits an energy gap and a HM gap of 0.54 and 0.12 eV, respectively. The density of states results confirm the existence of the half-metallicity property for the Sc2MnSi component at SiSc(2)-(001), Sc(2)-, and Si-(111) surfaces while this property is not revealed at Sc(1)-, Mn-terminated (111), Sc(1)Mn-terminated (001), and Sc2MnSi (110) surfaces for the same component. In addition, in the case of Sc2MnSi/CdTe interface, it is noted that Cd-Si connection does not reveal the half-metallicity feature, while the Si-Te shape exhibits a 100% spin polarization, thus preserving the half-metallicity. Furthermore, the Si-Te shape is more stable than the others, according to the interfacial adhesion energy.
- Subjects
MAGNETIC properties; BAND gaps; SPIN polarization; SEMICONDUCTOR junctions; LATTICE constants
- Publication
Applied Physics A: Materials Science & Processing, 2023, Vol 129, Issue 6, p1
- ISSN
0947-8396
- Publication type
Article
- DOI
10.1007/s00339-023-06730-x