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First-principles study of electronic structure and Fermi surface in semimetallic YAs

TitleFirst-principles study of electronic structure and Fermi surface in semimetallic YAs
Publication TypeJournal Article
Year of Publication2018
AuthorsSwatek, PW
JournalComputational Materials Science
Date Published06
Type of ArticleArticle
ISBN Number0927-0256
Accession NumberWOS:000428907600035
KeywordsAb initio calculations, electronic-structure, Fermi surface, large, magnetic-properties, magnetoresistance, Materials Science, pnictides, quantum oscillations, ysb

eneralized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y-d orbital into low-energy threefold-degenerate t(2g) and twofold degenerate doublet e(1g) states at Gamma point around the Fermi energy. One of them, together with the threefold degenerate t(1u) character of As-p orbital, render the YAs semimetal with a topologically trivial band order and fairly low density of states at the Fermi level. Including spin-orbit (SO) coupling into the calculation leads to pronounced splitting of the t(1u) state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at G and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.

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Complex States

Short TitleComput. Mater. Sci.