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First-principles investigation of structural and electronic properties of ultrathin Bi films

AutorKoroteev, Yuri M.; Bihlmayer, G.; Tchulkov, Eugene V.; Blügel, S.
Palabras claveAb initio calculations
Band structure
Electronic density of states
Fermi surface
Metallic thin films
Spin-orbit interactions
Fecha de publicación28-ene-2008
EditorAmerican Physical Society
CitaciónPhys. Rev. B 77, 045428 (2008)
ResumenEmploying first-principles calculations, we perform a systematic study of the electronic properties of thin (one to six bilayers) films of the semimetal bismuth in (111) and (110) orientation. Due to the different coordination of the surface atoms in these two cases, we find a large variation of the conducting properties of the films, ranging from small-band-gap semiconducting to semimetallic and metallic. The evolution of the Bi(111) and Bi(110) surface states can be monitored as a function of the film thickness. Another interesting feature is provided by the strong spin-orbit effects in Bi and the resulting Rashba-type spin splitting of the surface states. The relaxations, band structures, Fermi surfaces, and densities of states are presented and discussed with respect to possible applications in the field of spintronics.
Descripción7 pp.-- PACS: 73.20.-r, 71.18.+y, 71.70.Ej.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevB.77.045428
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