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Role of spin-orbit coupling in the alloying behavior of multilayer Bi1-xSbx solid solutions revealed by a first-principles cluster expansion
Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res and Innovat, Thailand.
Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res and Innovat, Thailand.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2020 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 101, no 13, article id 134104Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2020. Vol. 101, no 13, article id 134104
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-165328DOI: 10.1103/PhysRevB.101.134104ISI: 000525325800001OAI: oai:DiVA.org:liu-165328DiVA, id: diva2:1426804
Note

Funding Agencies|Chulalongkorn UniversityChulalongkorn University [CUGR_62_66_23_26]; Thailand Toray Science Foundation (TTSF); Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]; Swedish Research Council (VR)Swedish Research Council [2019-05403]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW-2018.0194]

Available from: 2020-04-27 Created: 2020-04-27 Last updated: 2020-05-27

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