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Role of spin-orbit ...
Role of spin-orbit coupling in the alloying behavior of multilayer Bi1-xSbx solid solutions revealed by a first-principles cluster expansion
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- Ektarawong, A. (författare)
- Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res and Innovat, Thailand
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- Bovornratanaraks, T. (författare)
- Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res and Innovat, Thailand
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- Alling, Björn (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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(creator_code:org_t)
- AMER PHYSICAL SOC, 2020
- 2020
- Engelska.
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Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 101:13
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
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- We employ a first-principles cluster-expansion method in combination with canonical Monte Carlo simulations to study the effect of spin-orbit coupling on the alloying behavior of multilayer Bi1-xSbx. Our simulations reveal that spin-orbit coupling plays an essential role in determining the configurational thermodynamics of Bi and Sb atoms. Without the presence of spin-orbit coupling, Bi1-xSbx is predicted to exhibit at low-temperature chemical ordering of Bi and Sb atoms, leading to formation of an ordered structure at x approximate to 0.5. Interestingly, the spin-orbit-coupling effect intrinsically induced by the existence of Bi and Sb results in the disappearance of chemical ordering of the constituent elements within an immiscible region existing at T < 370 K, and consequently Bi1-xSbx displays merely a tendency toward local segregation of Bi and Sb atoms, resulting in coexistence of Bi-rich and Sb-rich Bi1-xSbx solid solutions without the formation of any ordered structure of Bi1-xSbx as predicted in the absence of spin-orbit coupling. These findings distinctly highlight an influence of spin-orbit coupling on the alloying behavior of Bi1-xSbx and probably other alloys composed of heavy elements, where the spin-orbit-coupling effect is supposed to be robust.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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